Isobutyl mercaptan
TL;DR: Isobutyl mercaptan (CAS 513-44-0) is a chemical compound with molecular formula C4H10S and molecular weight 90.05 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylpropane-1-thiol
Also Known As: Isobutyl mercaptan, Isobutanethiol, 2-Methylpropane-1-thiol, Isobutylmercaptan, 2-METHYL-1-PROPANETHIOL
| Molecular Formula | C4H10S |
|---|---|
| Molecular Weight | 90.05 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 1.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 90.05032 |
| Heavy Atoms | 5 |
| Complexity | 17.0 |
| Melting Point | -79 °C |
| Boiling Point | 88.50 °C. @ 760.00 mm Hg |
| Density | 0.829-0.836 |
| Solubility | soluble in oil and alcohol |
| Refractive Index | 1.437-1.444 |
Chemical Identifiers
| CAS Number | 513-44-0 |
|---|---|
| SMILES | CC(C)CS |
| InChIKey | BDFAOUQQXJIZDG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isobutyl mercaptan (CAS 513-44-0), with molecular formula C4H10S and molecular weight 90.05 g/mol. IUPAC: 2-methylpropane-1-thiol.
Chemical Property Profile of Isobutyl mercaptan
Property Insights of Isobutyl mercaptan
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyl mercaptan. With a topological polar surface area (TPSA) of 1.0 Ų, Isobutyl mercaptan exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl mercaptan 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 Isobutyl mercaptan?
The CAS number of Isobutyl mercaptan is 513-44-0.
What is the molecular formula of Isobutyl mercaptan?
The molecular formula of Isobutyl mercaptan is C4H10S.
What is the molecular weight of Isobutyl mercaptan?
The molecular weight of Isobutyl mercaptan is 90.05 g/mol.
Where can I buy Isobutyl mercaptan?
You can request a quote for Isobutyl mercaptan directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Isobutyl mercaptan?
Yes, KEHONG BIO provides custom synthesis services for Isobutyl mercaptan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.