(间甲苯硫基)乙酸
TL;DR: (间甲苯硫基)乙酸 (CAS 3996-30-3) is a chemical compound with molecular formula C9H10O2S and molecular weight 182.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(间甲苯硫基)乙酸
2-(3-methylphenyl)sulfanylacetic acid
Also Known As: 2-(m-Tolylthio)acetic acid, m-Tolylthioacetic acid, m-Tolylsulfanyl-acetic acid, (m-Tolylthio)-acetic acid, Acetic acid, (m-tolylthio)-
| Molecular Formula | C9H10O2S |
|---|---|
| Molecular Weight | 182.04 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 62.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 182.04015 |
| Heavy Atoms | 12 |
| Complexity | 159.0 |
Chemical Identifiers
| CAS Number | 3996-30-3 |
|---|---|
| SMILES | CC1=CC(=CC=C1)SCC(=O)O |
| InChIKey | SIBHZMYQOKCHQY-UHFFFAOYSA-N |
Product Overview
(间甲苯硫基)乙酸 (CAS 3996-30-3), with molecular formula C9H10O2S and molecular weight 182.04 g/mol. IUPAC: 2-(3-methylphenyl)sulfanylacetic acid.
Chemical Property Profile of (间甲苯硫基)乙酸
Property Insights of (间甲苯硫基)乙酸
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (间甲苯硫基)乙酸. The TPSA of 62.6 Ų falls within the moderate polarity range, balancing permeability and solubility for (间甲苯硫基)乙酸. Following Lipinski's Rule of Five, (间甲苯硫基)乙酸 has 1 hydrogen bond donor(s) and 3 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 (间甲苯硫基)乙酸?
The CAS number of (间甲苯硫基)乙酸 is 3996-30-3.
What is the molecular formula of (间甲苯硫基)乙酸?
The molecular formula of (间甲苯硫基)乙酸 is C9H10O2S.
What is the molecular weight of (间甲苯硫基)乙酸?
The molecular weight of (间甲苯硫基)乙酸 is 182.04 g/mol.
Where can I buy (间甲苯硫基)乙酸?
You can request a quote for (间甲苯硫基)乙酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (间甲苯硫基)乙酸?
Yes, KEHONG BIO provides custom synthesis services for (间甲苯硫基)乙酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.