1,1'-Disulfanediyldiazepan-2-one (CED0129020)

Record Information

Version

1.0

Creation Date

2016-05-22 04:46:55 UTC

Update Date

2026-08-18 20:05:53 UTC

Accession Number

CHEM017961

Identification

Common Name

1,1'-Disulfanediyldiazepan-2-one

Class

Small Molecule

Description

1,1'-Disulfanediyldiazepan-2-one is an organoheterocyclic compound with the chemical formula C12H20N2O2S2 and an average molecular weight of 288.42 g/mol. 1,1'-Disulfanediyldiazepan-2-one belongs to the caprolactams, a subclass of lactams within the organic compounds. In industrial applications, this compound serves as a chemical reaction regulator. It has been identified in one recorded source, which is drinking water. The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,1'-Disulphanediyldiazepan-2-one	Generator

Chemical Formula

C₁₂H₂₀N₂O₂S₂

Average Molecular Mass

288.420 g/mol

Monoisotopic Mass

288.097 g/mol

CAS Registry Number

23847-08-7

IUPAC Name

1-[(2-oxoazepan-1-yl)disulfanyl]azepan-2-one

Traditional Name

1-[(2-oxoazepan-1-yl)disulfanyl]azepan-2-one

SMILES

O=C1CCCCCN1SSN1CCCCCC1=O

InChI Identifier

InChI=1S/C12H20N2O2S2/c15-11-7-3-1-5-9-13(11)17-18-14-10-6-2-4-8-12(14)16/h1-10H2

InChI Key

LGBYJXBCVZKJBL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as caprolactams. These are cyclic amides of caproic acid. Caproic acid is the carboxylic acid derived from hexane with the general formula C5H11COOH.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Caprolactams

Direct Parent

Caprolactams

Alternative Parents

Substituents

Caprolactam
Azepane
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.4 g/L	ALOGPS
logP	2.05	ALOGPS
logP	2.25	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Basic)	-8.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.62 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	72.83 m³·mol⁻¹	ChemAxon
Polarizability	30.29 Å³	ChemAxon
Number of Rings	2	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	splash10-000i-0490000000-eca0f13273d466ef6ab0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000f-1920000000-55e18ba96847e5aaa8b0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9210000000-27340b576dd7189964e7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0590000000-7a50147660b3eb6ef3f5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0930000000-b70b10915fe56d81e115	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0r0c-6590000000-710da32a358ae7cfb77b	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
2192.0	Log mg/kg	[1200:3900]	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
619	Manicure Pedicure	Personal care & cosmetics	Not Available
652	Ropes	Textiles, leather & furnishings	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	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	1193.66
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	963.54
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	1578.32
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	388.623
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	651.598
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	1885.12
Click to view 3D structure	Secreted mono- and diacylglycerol lipase LIP1	A8PUY1	Malassezia globosa (strain ATCC MYA-4612 / CBS 7966)(Dandruff-associated fungus)	Predicted (SEA)	26.3909
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	2942.7
Click to view 3D structure	Protoporphyrinogen oxidase, chloroplastic	Q9AR38	Oryza sativa subsp. japonica	Predicted (SEA)	5.44945
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	5146.3
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	4655.62
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	3435.64
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	4262.17
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	6447.39
Click to view 3D structure	Histamine H3 receptor	Q9QYN8	Rattus norvegicus	Predicted (SEA)	2607.17
Click to view 3D structure	Poly [ADP-ribose] polymerase 1	P09874	Humans	Predicted (SEA)	4691.89
Click to view 3D structure	Muscarinic acetylcholine receptor M3	Q8VH26	Cavia porcellus	Predicted (SEA)	1513.62
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7531.83
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	3743.15
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	3471.22
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	6669.27
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P12657	Mus musculus	Predicted (SEA)	10.2761
Click to view 3D structure	DNA dC->dU-editing enzyme APOBEC-3G	Q9HC16	Humans	Predicted (SEA)	2843.44
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	5988.94
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	3162.08