3-Methoxy-3,8,8,9,9-pentamethyl-2-oxa-7-thia-3,8-disiladecane (CED0191284)

Record Information

Version

1.0

Creation Date

2016-06-03 10:40:23 UTC

Update Date

2026-08-27 22:07:43 UTC

SynCED ID

CED0191284

Secondary Accession Numbers

CHEM043180

Identification

Common Name

3-Methoxy-3,8,8,9,9-pentamethyl-2-oxa-7-thia-3,8-disiladecane

Class

Small Molecule

Description

3-Methoxy-3,8,8,9,9-pentamethyl-2-oxa-7-thia-3,8-disiladecane is an organometallic compound with the formula C12H30O2SSi2 and an average molecular weight of 294.60 g/mol. 3-Methoxy-3,8,8,9,9-pentamethyl-2-oxa-7-thia-3,8-disiladecane belongs to the organosilicon compounds, a subclass of organometalloid compounds within the organic compounds. This substance has been found in or released from one recorded source, which is drinking water and water supply. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₃₀O₂SSi₂

Average Molecular Mass

294.600 g/mol

Monoisotopic Mass

294.151 g/mol

CAS Registry Number

927395-20-8

IUPAC Name

3-methoxy-3,8,8,9,9-pentamethyl-2-oxa-7-thia-3,8-disiladecane

Traditional Name

3-methoxy-3,8,8,9,9-pentamethyl-2-oxa-7-thia-3,8-disiladecane

SMILES

CO[Si](C)(CCCS[Si](C)(C)C(C)(C)C)OC

InChI Identifier

InChI=1S/C12H30O2SSi2/c1-12(2,3)16(6,7)15-10-9-11-17(8,13-4)14-5/h9-11H2,1-8H3

InChI Key

APSWPUQBZTULCI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trialkylheterosilanes. These are organoheterosilanes, bearing a silicon atom linked to three alkyl groups and one heteroatom.

Kingdom

Organic compounds

Super Class

Organometallic compounds

Class

Organometalloid compounds

Sub Class

Organosilicon compounds

Direct Parent

Trialkylheterosilanes

Alternative Parents

Substituents

Trialkylheterosilane
Alkoxysilane
Silyl ether
Organic metalloid salt
Sulfenyl compound
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organosulfur compound
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00077 g/L	ALOGPS
logP	5.78	ALOGPS
logP	2.95	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	73.41 m³·mol⁻¹	ChemAxon
Polarizability	33.27 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0490000000-ac082219732a3b6d2453	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-4920000000-f36ffc4815a22bd85dd1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0aos-3900000000-d30e66ce9a6a0b4262fe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2950000000-11747e4f7805d79e1588	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0c04-4930000000-2676cf89bbdfcb12c25e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ot-3900000000-1fe6867f9e42d9e714ef	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2341.0 Log mg/kg [1300:4200]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.145 Low confidence Statistical Significance 0.9968 Supporting Reference Compounds 793 E-value 7760.32
Click to view 3D structure	Cytochrome P450 2C8	P10632	Humans	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.145 Low confidence Statistical Significance 0.993 Supporting Reference Compounds 305 E-value 7730.82
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.138 Applicability Domain 0.145 Low confidence Statistical Significance 0.9983 Supporting Reference Compounds 1130 E-value 7771.69
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WTR1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.135 Low confidence Statistical Significance 0.3715 Supporting Reference Compounds 1 E-value 2892.18
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.145 Low confidence Statistical Significance 0.9982 Supporting Reference Compounds 825 E-value 7770.68
Click to view 3D structure	Proline iminopeptidase	O32449	Serratia marcescens	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.132 Low confidence Statistical Significance 0.0709 Supporting Reference Compounds 1 E-value 552.34
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.132 Applicability Domain 0.14 Low confidence Statistical Significance 0.7773 Supporting Reference Compounds 55 E-value 6051.38
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.13 Applicability Domain 0.145 Low confidence Statistical Significance 0.9989 Supporting Reference Compounds 1245 E-value 7776.44
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.13 Applicability Domain 0.14 Low confidence Statistical Significance 0.5002 Supporting Reference Compounds 20 E-value 3893.94
Click to view 3D structure	Acetylcholinesterase	P07140	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.128 Applicability Domain 0.15 Low confidence Statistical Significance 0.0222 Supporting Reference Compounds 2 E-value 173.059
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.126 Applicability Domain 0.145 Low confidence Statistical Significance 0.9994 Supporting Reference Compounds 1538 E-value 7779.94
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.126 Applicability Domain 0.133 Low confidence Statistical Significance 0.9867 Supporting Reference Compounds 106 E-value 7681.23
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	Prediction Confidence Score 0.126 Applicability Domain 0.141 Low confidence Statistical Significance 0.9959 Supporting Reference Compounds 234 E-value 7752.85
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.122 Applicability Domain 0.133 Low confidence Statistical Significance 0.0406 Supporting Reference Compounds 2 E-value 315.912
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.122 Applicability Domain 0.135 Low confidence Statistical Significance 0.9994 Supporting Reference Compounds 955 E-value 7780.02
Click to view 3D structure	Cytochrome P450 2B6	P20813	Humans	Predicted (SEA)	Prediction Confidence Score 0.121 Applicability Domain 0.145 Low confidence Statistical Significance 0.9962 Supporting Reference Compounds 150 E-value 7755.34
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.12 Applicability Domain 0.13 Low confidence Statistical Significance 0.9942 Supporting Reference Compounds 226 E-value 7739.61
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.12 Applicability Domain 0.13 Low confidence Statistical Significance 0.9942 Supporting Reference Compounds 227 E-value 7739.69
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	P23204	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.119 Applicability Domain 0.13 Low confidence Statistical Significance 0.9614 Supporting Reference Compounds 38 E-value 7484.42
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.119 Applicability Domain 0.135 Low confidence Statistical Significance 0.9989 Supporting Reference Compounds 406 E-value 7776.2
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.119 Applicability Domain 0.138 Low confidence Statistical Significance 0.9996 Supporting Reference Compounds 1498 E-value 7781.5
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.118 Applicability Domain 0.135 Low confidence Statistical Significance 0.9992 Supporting Reference Compounds 861 E-value 7778.93
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.118 Applicability Domain 0.135 Low confidence Statistical Significance 0.9994 Supporting Reference Compounds 1103 E-value 7780.48
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	Prediction Confidence Score 0.118 Applicability Domain 0.154 Low confidence Statistical Significance 0.9989 Supporting Reference Compounds 1157 E-value 7776.36
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.118 Applicability Domain 0.135 Low confidence Statistical Significance 0.9993 Supporting Reference Compounds 953 E-value 7779.4