Isobutyl mercaptan
TL;DR: Isobutyl mercaptan (CAS 513-44-0) is a chemical compound with molecular formula C4H10S and molecular weight 90.05032 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-methylpropane-1-thiol
Also Known As: Isobutyl mercaptan, Isobutanethiol, 2-Methylpropane-1-thiol, Isobutylmercaptan, 2-METHYL-1-PROPANETHIOL
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C4H10S |
| Molecular Weight | 90.05032 g/mol |
| XLogP | 1.8 |
| Topological Polar Surface Area (TPSA) | 1.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 90.05032 Da |
| Heavy Atoms | 5 |
| Complexity | 17.0 |
| Melting Point | -79 °C |
| Boiling Point | 88.50 °C. @ 760.00 mm Hg |
| Density | 0.829-0.836 |
| Refractive Index | 1.437-1.444 |
| Solubility | soluble in oil and alcohol |
| SMILES | CC(C)CS |
| InChIKey | BDFAOUQQXJIZDG-UHFFFAOYSA-N |
Product Description
Applications: Isobutyl mercaptan is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Isobutyl mercaptan (CAS 513-44-0) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
Isobutyl mercaptan is a heterocyclic building block identified by CAS number 513-44-0 and the molecular formula C4H10S and a molecular weight of 90.05 g/mol. Physically, the compound has a density of 0.829-0.836 g/cm³, a solubility: soluble in oil and alcohol. It is also known as Isobutyl mercaptan and Isobutanethiol.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
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
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 90.05032 g/mol.
What are the applications of Isobutyl mercaptan?
Isobutyl mercaptan is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. CoreyChem supplies Isobutyl mercaptan (CAS 513-44-0)...
Where can I buy Isobutyl mercaptan?
You can request a quote for Isobutyl mercaptan directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isobutyl mercaptan?
Yes, CoreyChem provides custom synthesis services for Isobutyl mercaptan and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.