Benzenecarbodithioic acid, butyl ester
TL;DR: Benzenecarbodithioic acid, butyl ester (CAS 27249-89-4) is a chemical compound with molecular formula C11H14S2 and molecular weight 210.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
butyl benzenecarbodithioate
Also Known As: Butyl dithiobenzoate, Butyl benzenecarbodithioate, Benzenecarbodithioic acid, butyl ester, Dithiobenzoicacidbutylester, Dithiobenzoic acid butyl ester
| Molecular Formula | C11H14S2 |
|---|---|
| Molecular Weight | 210.05 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 57.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 210.0537 |
| Heavy Atoms | 13 |
| Complexity | 148.0 |
Chemical Identifiers
| CAS Number | 27249-89-4 |
|---|---|
| SMILES | CCCCSC(=S)C1=CC=CC=C1 |
| InChIKey | VHGUEFYFGNPGPM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzenecarbodithioic acid, butyl ester (CAS 27249-89-4), with molecular formula C11H14S2 and molecular weight 210.05 g/mol. IUPAC: butyl benzenecarbodithioate.
Chemical Property Profile of Benzenecarbodithioic acid, butyl ester
Property Insights of Benzenecarbodithioic acid, butyl ester
The XLogP value of 4.2 indicates that Benzenecarbodithioic acid, butyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 57.4 Ų, Benzenecarbodithioic acid, butyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenecarbodithioic acid, butyl 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 Benzenecarbodithioic acid, butyl ester?
The CAS number of Benzenecarbodithioic acid, butyl ester is 27249-89-4.
What is the molecular formula of Benzenecarbodithioic acid, butyl ester?
The molecular formula of Benzenecarbodithioic acid, butyl ester is C11H14S2.
What is the molecular weight of Benzenecarbodithioic acid, butyl ester?
The molecular weight of Benzenecarbodithioic acid, butyl ester is 210.05 g/mol.
Where can I buy Benzenecarbodithioic acid, butyl ester?
You can request a quote for Benzenecarbodithioic acid, butyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenecarbodithioic acid, butyl ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenecarbodithioic acid, butyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.