O-(3-tert-butylphenyl) chloromethanethioate
TL;DR: O-(3-tert-butylphenyl) chloromethanethioate (CAS 97986-06-6) is a chemical compound with molecular formula C11H13ClOS and molecular weight 228.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
O-(3-tert-butylphenyl) chloromethanethioate
Also Known As: O-(3-tert-butylphenyl) chloromethanethioate, 3-(tert-Butyl)phenyl carbonochloridothioate, TPC-I179, O-(3-(tert-Butyl)phenyl) carbonochloridothioate, 3-tert-butylphenyl chlorothionoformate
| Molecular Formula | C11H13ClOS |
|---|---|
| Molecular Weight | 228.04 g/mol |
| LogP | 4.8 |
| Topological Polar Surface Area | 41.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 228.03757 |
| Heavy Atoms | 14 |
| Complexity | 210.0 |
Chemical Identifiers
| CAS Number | 97986-06-6 |
|---|---|
| SMILES | CC(C)(C)C1=CC(=CC=C1)OC(=S)Cl |
| InChIKey | RVFDGINAGFKENO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 6 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
O-(3-tert-butylphenyl) chloromethanethioate (CAS 97986-06-6), with molecular formula C11H13ClOS and molecular weight 228.04 g/mol. IUPAC: O-(3-tert-butylphenyl) chloromethanethioate.
Chemical Property Profile of O-(3-tert-butylphenyl) chloromethanethioate
Property Insights of O-(3-tert-butylphenyl) chloromethanethioate
The XLogP value of 4.8 indicates that O-(3-tert-butylphenyl) chloromethanethioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 41.3 Ų, O-(3-tert-butylphenyl) chloromethanethioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, O-(3-tert-butylphenyl) chloromethanethioate 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 O-(3-tert-butylphenyl) chloromethanethioate?
The CAS number of O-(3-tert-butylphenyl) chloromethanethioate is 97986-06-6.
What is the molecular formula of O-(3-tert-butylphenyl) chloromethanethioate?
The molecular formula of O-(3-tert-butylphenyl) chloromethanethioate is C11H13ClOS.
What is the molecular weight of O-(3-tert-butylphenyl) chloromethanethioate?
The molecular weight of O-(3-tert-butylphenyl) chloromethanethioate is 228.04 g/mol.
Where can I buy O-(3-tert-butylphenyl) chloromethanethioate?
You can request a quote for O-(3-tert-butylphenyl) chloromethanethioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for O-(3-tert-butylphenyl) chloromethanethioate?
Yes, KEHONG BIO provides custom synthesis services for O-(3-tert-butylphenyl) chloromethanethioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.