Benzenecarbothioic acid, 2-chloro-, S-phenyl ester
TL;DR: Benzenecarbothioic acid, 2-chloro-, S-phenyl ester (CAS 21122-36-1) is a chemical compound with molecular formula C13H9ClOS and molecular weight 248.01 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-phenyl 2-chlorobenzenecarbothioate
Also Known As: S-phenyl o-chlorothiobenzoate, S-phenyl 2-chlorobenzenecarbothioate, 2-Chlorothiobenzoic acid S-phenyl ester, Benzenecarbothioic acid, 2-chloro-, S-phenyl ester, S-Phenyl 2-chlorobenzene-1-carbothioate
| Molecular Formula | C13H9ClOS |
|---|---|
| Molecular Weight | 248.01 g/mol |
| LogP | 4.2725 |
| Topological Polar Surface Area | 17.07 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 248.00627 |
| Heavy Atoms | 16 |
| Complexity | 496.2956 |
Chemical Identifiers
| CAS Number | 21122-36-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)SC(=O)C2=CC=CC=C2Cl |
Product Overview
Benzenecarbothioic acid, 2-chloro-, S-phenyl ester (CAS 21122-36-1), with molecular formula C13H9ClOS and molecular weight 248.01 g/mol. IUPAC: S-phenyl 2-chlorobenzenecarbothioate.
Chemical Property Profile of Benzenecarbothioic acid, 2-chloro-, S-phenyl ester
Property Insights of Benzenecarbothioic acid, 2-chloro-, S-phenyl ester
The XLogP value of 4.2725 indicates that Benzenecarbothioic acid, 2-chloro-, S-phenyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 17.07 Ų, Benzenecarbothioic acid, 2-chloro-, S-phenyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenecarbothioic acid, 2-chloro-, S-phenyl 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 Benzenecarbothioic acid, 2-chloro-, S-phenyl ester?
The CAS number of Benzenecarbothioic acid, 2-chloro-, S-phenyl ester is 21122-36-1.
What is the molecular formula of Benzenecarbothioic acid, 2-chloro-, S-phenyl ester?
The molecular formula of Benzenecarbothioic acid, 2-chloro-, S-phenyl ester is C13H9ClOS.
What is the molecular weight of Benzenecarbothioic acid, 2-chloro-, S-phenyl ester?
The molecular weight of Benzenecarbothioic acid, 2-chloro-, S-phenyl ester is 248.01 g/mol.
Where can I buy Benzenecarbothioic acid, 2-chloro-, S-phenyl ester?
You can request a quote for Benzenecarbothioic acid, 2-chloro-, S-phenyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenecarbothioic acid, 2-chloro-, S-phenyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenecarbothioic acid, 2-chloro-, S-phenyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.