(1R,7S)-10,10-Dimethyl-3-thia-4-azatricyclo[5.2.1.0(1,5)]dec-4-ene 3,3-dioxide (CED0108461)

Record Information

Version

1.0

Creation Date

2016-06-03 10:46:25 UTC

Update Date

2026-08-18 01:44:00 UTC

Accession Number

CHEM043261

Identification

Common Name

(1R,7S)-10,10-Dimethyl-3-thia-4-azatricyclo[5.2.1.0(1,5)]dec-4-ene 3,3-dioxide

Class

Small Molecule

Description

(1R,7S)-10,10-Dimethyl-3-thia-4-azatricyclo[5.2.1.0(1,5)]dec-4-ene 3,3-dioxide belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. This compound has the chemical formula C10H15NO2S and an average molecular weight of 213.30 g/mol. It has been found in or released from one recorded source, which is drinking water and water supply. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₀H₁₅NO₂S

Average Molecular Mass

213.300 g/mol

Monoisotopic Mass

213.082 g/mol

CAS Registry Number

107869-45-4

IUPAC Name

10,10-dimethyl-3lambda6-thia-4-azatricyclo[5.2.1.0^{1,5}]dec-4-ene-3,3-dione

Traditional Name

10,10-dimethyl-3lambda6-thia-4-azatricyclo[5.2.1.0^{1,5}]dec-4-ene-3,3-dione

SMILES

CC1(C)C2CCC11CS(=O)(=O)N=C1C2

InChI Identifier

InChI=1S/C10H15NO2S/c1-9(2)7-3-4-10(9)6-14(12,13)11-8(10)5-7/h7H,3-6H2,1-2H3

InChI Key

ZAHOEBNYVSWBBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Bicyclic monoterpenoids

Alternative Parents

Substituents

Bornane monoterpenoid
Ortho-thiazoline
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.45 g/L	ALOGPS
logP	1.55	ALOGPS
logP	0.99	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	1.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	46.5 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	53.15 m³·mol⁻¹	ChemAxon
Polarizability	21.95 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dl-9270000000-81faa52f142467dfddf8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0900000000-dd5894df31710b8686b8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-6900000000-af8fe4c10a976db69c49	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0190000000-3b7515b0fca1f53909ba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000t-0920000000-5e9cab34a892b58f0d32	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001j-0900000000-eea88671e64fac978f16	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
974.0	Log mg/kg	[550:1700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

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	Extended-spectrum beta-lactamase PER-6	D5HSX5	Aeromonas allosaccharophila	Predicted (SEA)	2.41333
Click to view 3D structure	ADC-14 protein	Q0VTR6	Acinetobacter genomosp. 3	Predicted (SEA)	2.41333
Click to view 3D structure	Beta-lactamase SHV-11	Q7X575	Escherichia coli	Predicted (SEA)	2.41333
Click to view 3D structure	ADC-16 protein	Q0VTR8	Acinetobacter genomosp. 3	Predicted (SEA)	2.41333
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	2.10193
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	7573.87
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	1039.91
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	2275.14
Click to view 3D structure	Cytochrome P450 7B1	O75881	Humans	Predicted (SEA)	24.9118
Click to view 3D structure	Sex hormone-binding globulin	P08689	Rattus norvegicus	Predicted (SEA)	26.7023
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	139.739
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	75.9808
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	5118.82
Click to view 3D structure	Aldo-keto reductase family 1 member B10	O60218	Humans	Predicted (SEA)	1984.38
Click to view 3D structure	Progesterone receptor	P06401	Humans	Predicted (SEA)	5199.94
Click to view 3D structure	Glucose-6-phosphate 1-dehydrogenase	Q9GRG7	Trypanosoma brucei	Predicted (SEA)	38.6132
Click to view 3D structure	Beta-lactamase	P05364	Enterobacter cloacae	Predicted (SEA)	29.8941
Click to view 3D structure	Beta-lactamase TEM	P62593	Escherichia coli	Predicted (SEA)	56.3628
Click to view 3D structure	Beta-lactamase	P00807	Staphylococcus aureus	Predicted (SEA)	8.71911
Click to view 3D structure	Aromatase	P11511	Humans	Predicted (SEA)	4107.71
Click to view 3D structure	Mineralocorticoid receptor	P08235	Humans	Predicted (SEA)	4077.35
Click to view 3D structure	PenB class A beta-lactamase	B8R6A5	Burkholderia cenocepacia	Predicted (SEA)	39.3139
Click to view 3D structure	Beta-lactamase	P94958	Morganella morganii	Predicted (SEA)	39.3139
Click to view 3D structure	Carbapenem-hydrolizing beta-lactamase SFC-1	Q6JP75	Serratia fonticola	Predicted (SEA)	39.3139
Click to view 3D structure	Glucocorticoid receptor	P04150	Humans	Predicted (SEA)	5685.41