Hexahydro-1-(phenylthio)-2H-azepin-2-one
TL;DR: Hexahydro-1-(phenylthio)-2H-azepin-2-one (CAS 36452-23-0) is a chemical compound with molecular formula C12H15NOS and molecular weight 221.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-phenylsulfanylazepan-2-one
Also Known As: N-(Phenylthio)caprolactam, Hexahydro-1-(phenylthio)-2H-azepin-2-one, 1-phenylsulfanylazepan-2-one, N-phenylthiocaprolactam, 1-(phenylsulfanyl)azepan-2-one
| Molecular Formula | C12H15NOS |
|---|---|
| Molecular Weight | 221.09 g/mol |
| LogP | 2.5 |
| Topological Polar Surface Area | 45.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 221.08743 |
| Heavy Atoms | 15 |
| Complexity | 214.0 |
Chemical Identifiers
| CAS Number | 36452-23-0 |
|---|---|
| SMILES | C1CCC(=O)N(CC1)SC2=CC=CC=C2 |
| InChIKey | HVIHQLGJOGGHSI-UHFFFAOYSA-N |
Product Overview
Hexahydro-1-(phenylthio)-2H-azepin-2-one (CAS 36452-23-0), with molecular formula C12H15NOS and molecular weight 221.09 g/mol. IUPAC: 1-phenylsulfanylazepan-2-one.
Chemical Property Profile of Hexahydro-1-(phenylthio)-2H-azepin-2-one
Property Insights of Hexahydro-1-(phenylthio)-2H-azepin-2-one
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Hexahydro-1-(phenylthio)-2H-azepin-2-one. With a topological polar surface area (TPSA) of 45.6 Ų, Hexahydro-1-(phenylthio)-2H-azepin-2-one exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexahydro-1-(phenylthio)-2H-azepin-2-one has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Hexahydro-1-(phenylthio)-2H-azepin-2-one?
The CAS number of Hexahydro-1-(phenylthio)-2H-azepin-2-one is 36452-23-0.
What is the molecular formula of Hexahydro-1-(phenylthio)-2H-azepin-2-one?
The molecular formula of Hexahydro-1-(phenylthio)-2H-azepin-2-one is C12H15NOS.
What is the molecular weight of Hexahydro-1-(phenylthio)-2H-azepin-2-one?
The molecular weight of Hexahydro-1-(phenylthio)-2H-azepin-2-one is 221.09 g/mol.
Where can I buy Hexahydro-1-(phenylthio)-2H-azepin-2-one?
You can request a quote for Hexahydro-1-(phenylthio)-2H-azepin-2-one directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexahydro-1-(phenylthio)-2H-azepin-2-one?
Yes, KEHONG BIO provides custom synthesis services for Hexahydro-1-(phenylthio)-2H-azepin-2-one and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.