Hexahydro-1-(phenylthio)-2H-azepin-2-one
Basic information
- CAS
36452-23-0- Standard SMILES
O=C1CCCCCN1Sc1ccccc1- InChIKey
HVIHQLGJOGGHSI-UHFFFAOYSA-N- Molecular formula
- C12H15NOS
- Average molar mass
- 221.32 g/mol
- Monoisotopic mass
- 221.08743528
Overview
used as promoter for activation of thioglycosides; structure in first source
Names & identifiers
- Preferred name
- Hexahydro-1-(phenylthio)-2H-azepin-2-one
- IUPAC
- 1-phenylsulfanylazepan-2-one
- English name
- hexahydro-1-(phenylthio)-2H-azepin-2-one
- Molecular formula
- C12H15NOS
- Molecular weight
- 221.3186
Names & synonyms
36452-23-0Hexahydro-1-(phenylthio)-2H-azepin-2-one2H-Azepin-2-one, hexahydro-1-(phenylthio)-N-(Phenylthio)caprolactamN-(Phenylthio)-epsilon-caprolactamSES7EZ5RBPDTXSID4067981RefChem:828565DTXCID6039182253-045-51-(phenylsulfanyl)azepan-2-one1-phenylsulfanylazepan-2-one
Show more names
N-PHENYLTHIO-EPSILON-CAPROLACTAM)1-(Phenylthio)hexahydro-2H-azepine-2-one1-(Phenylthio)hexahydro-1H-azepine-2-one
1-Phenylsulfanyl-azepan-2-oneEINECS 253-045-5N-phenylthiocaprolactamSMR000009094MLS000071653SCHEMBL33716221-(Phenylsulfanyl)-2-azepanoneCHEMBL1480902
Database identifiers
- CAS
36452-23-0- PubChem CID
- 118982
- DTXSID
DTXSID4067981- ChEMBL
CHEMBL1480902- UNII
- SES7EZ5RBP
- EC Number
- 253-045-5
- Nikkaji
- J332.299H
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 45.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 214
Physicochemical properties
- EPA Substance Registry System
- 2 H-Azepin-2-one, · 2H-Azepin-2-one, hexahydro-1-(phenylthio)- (36452-23-0)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2H-Azepin-2-one, hexahydro-1-(phenylthio)-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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