2,5-二甲苯硫酚
TL;DR: 2,5-二甲苯硫酚 (CAS 4001-61-0) is a chemical compound with molecular formula C8H10S and molecular weight 138.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2,5-二甲苯硫酚
2,5-dimethylbenzenethiol
Also Known As: 2,5-Dimethylthiophenol, 2,5-Dimethylbenzenethiol, 2,5-Xylenethiol, 2,5-Dimethyl thiophenol, Benzenethiol, 2,5-dimethyl-
| Molecular Formula | C8H10S |
|---|---|
| Molecular Weight | 138.05 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 1.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 0 |
| Exact Mass | 138.05032 |
| Heavy Atoms | 9 |
| Complexity | 90.0 |
Chemical Identifiers
| CAS Number | 4001-61-0 |
|---|---|
| SMILES | CC1=CC(=C(C=C1)C)S |
| InChIKey | NHAUBUMQRJWWAT-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,5-二甲苯硫酚 (CAS 4001-61-0), with molecular formula C8H10S and molecular weight 138.05 g/mol. IUPAC: 2,5-dimethylbenzenethiol.
Chemical Property Profile of 2,5-二甲苯硫酚
Property Insights of 2,5-二甲苯硫酚
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2,5-二甲苯硫酚. With a topological polar surface area (TPSA) of 1.0 Ų, 2,5-二甲苯硫酚 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,5-二甲苯硫酚 has 1 hydrogen bond donor(s) and 1 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 2,5-二甲苯硫酚?
The CAS number of 2,5-二甲苯硫酚 is 4001-61-0.
What is the molecular formula of 2,5-二甲苯硫酚?
The molecular formula of 2,5-二甲苯硫酚 is C8H10S.
What is the molecular weight of 2,5-二甲苯硫酚?
The molecular weight of 2,5-二甲苯硫酚 is 138.05 g/mol.
Where can I buy 2,5-二甲苯硫酚?
You can request a quote for 2,5-二甲苯硫酚 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,5-二甲苯硫酚?
Yes, KEHONG BIO provides custom synthesis services for 2,5-二甲苯硫酚 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.