Carbonochloridothioic acid, S-(phenylmethyl) ester
TL;DR: Carbonochloridothioic acid, S-(phenylmethyl) ester (CAS 4401-92-7) is a chemical compound with molecular formula C8H7ClOS and molecular weight 185.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-benzyl chloromethanethioate
Also Known As: Benzylthiocarbonylchlorid, S-benzyl chlorothiocarbonate, S-benzyl carbonochloridothioate, S-benzyl chloromethanethioate, S-BENZYL CHLOROTHIOFORMATE
| Molecular Formula | C8H7ClOS |
|---|---|
| Molecular Weight | 185.99 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 185.99062 |
| Heavy Atoms | 11 |
| Complexity | 132.0 |
Chemical Identifiers
| CAS Number | 4401-92-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)CSC(=O)Cl |
| InChIKey | LWUBFVLHBIOKSA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Carbonochloridothioic acid, S-(phenylmethyl) ester (CAS 4401-92-7), with molecular formula C8H7ClOS and molecular weight 185.99 g/mol. IUPAC: S-benzyl chloromethanethioate.
Chemical Property Profile of Carbonochloridothioic acid, S-(phenylmethyl) ester
Property Insights of Carbonochloridothioic acid, S-(phenylmethyl) ester
The XLogP value of 3.2 indicates that Carbonochloridothioic acid, S-(phenylmethyl) ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 42.4 Ų, Carbonochloridothioic acid, S-(phenylmethyl) ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Carbonochloridothioic acid, S-(phenylmethyl) ester 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 Carbonochloridothioic acid, S-(phenylmethyl) ester?
The CAS number of Carbonochloridothioic acid, S-(phenylmethyl) ester is 4401-92-7.
What is the molecular formula of Carbonochloridothioic acid, S-(phenylmethyl) ester?
The molecular formula of Carbonochloridothioic acid, S-(phenylmethyl) ester is C8H7ClOS.
What is the molecular weight of Carbonochloridothioic acid, S-(phenylmethyl) ester?
The molecular weight of Carbonochloridothioic acid, S-(phenylmethyl) ester is 185.99 g/mol.
Where can I buy Carbonochloridothioic acid, S-(phenylmethyl) ester?
You can request a quote for Carbonochloridothioic acid, S-(phenylmethyl) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Carbonochloridothioic acid, S-(phenylmethyl) ester?
Yes, KEHONG BIO provides custom synthesis services for Carbonochloridothioic acid, S-(phenylmethyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.