1,3-Benzenedimethanethiol
TL;DR: 1,3-Benzenedimethanethiol (CAS 42046-96-8) is a chemical compound with molecular formula C8H10S2 and molecular weight 170.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[3-(sulfanylmethyl)phenyl]methanethiol
Also Known As: 1,3-Benzenedimethanethiol, [3-(sulfanylmethyl)phenyl]methanethiol, 1,3-Dimethylbenzene, 1,3-xylylene dithiol, 1,3-phenylenedimethanethiol
| Molecular Formula | C8H10S2 |
|---|---|
| Molecular Weight | 170.02 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 2.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 170.0224 |
| Heavy Atoms | 10 |
| Complexity | 83.0 |
Chemical Identifiers
| CAS Number | 42046-96-8 |
|---|---|
| SMILES | C1=CC(=CC(=C1)CS)CS |
| InChIKey | JSNABGZJVWSNOB-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Benzenedimethanethiol (CAS 42046-96-8), with molecular formula C8H10S2 and molecular weight 170.02 g/mol. IUPAC: [3-(sulfanylmethyl)phenyl]methanethiol.
Chemical Property Profile of 1,3-Benzenedimethanethiol
Property Insights of 1,3-Benzenedimethanethiol
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Benzenedimethanethiol. With a topological polar surface area (TPSA) of 2.0 Ų, 1,3-Benzenedimethanethiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Benzenedimethanethiol has 2 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 1,3-Benzenedimethanethiol?
The CAS number of 1,3-Benzenedimethanethiol is 42046-96-8.
What is the molecular formula of 1,3-Benzenedimethanethiol?
The molecular formula of 1,3-Benzenedimethanethiol is C8H10S2.
What is the molecular weight of 1,3-Benzenedimethanethiol?
The molecular weight of 1,3-Benzenedimethanethiol is 170.02 g/mol.
Where can I buy 1,3-Benzenedimethanethiol?
You can request a quote for 1,3-Benzenedimethanethiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Benzenedimethanethiol?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Benzenedimethanethiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.