1-Hexanethiol
TL;DR: 1-Hexanethiol (CAS 111-31-9) is a chemical compound with molecular formula C6H14S and molecular weight 118.08162 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
hexane-1-thiol
Also Known As: 1-HEXANETHIOL, Hexane-1-thiol, Hexyl mercaptan, Hexanethiol, n-Hexyl mercaptan
Application Areas
Top 5 of 22 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C6H14S |
| Molecular Weight | 118.08162 g/mol |
| XLogP | 3.3 |
| Topological Polar Surface Area (TPSA) | 1.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 4 |
| Exact Mass | 118.08162 Da |
| Heavy Atoms | 7 |
| Complexity | 27.0 |
| Melting Point | -113 °F (NIOSH, 2024) |
| Boiling Point | 304 °F at 760 mmHg (NIOSH, 2024) |
| Density | 0.84 (NIOSH, 2024) - Less dense than water; will float |
| Flash Point | 68 °F (NIOSH, 2024) |
| Vapor Pressure | Vapor pressure, kPa at 40 °C: 0.16 |
| Refractive Index | 1.444-1.452 |
| Solubility | Insoluble (NIOSH, 2024) |
| SMILES | CCCCCCS |
| InChIKey | PMBXCGGQNSVESQ-UHFFFAOYSA-N |
Product Description
Applications: 1-Hexanethiol 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 1-Hexanethiol (CAS 111-31-9) with custom synthesis available from milligram to multi-kilogram scale, supported by COA, MSDS, and HPLC/NMR/MS documentation.
A heterocyclic building block supplied by CoreyChem, 1-Hexanethiol (CAS 111-31-9) has the molecular formula C6H14S and a molecular weight of 118.08 g/mol. Reported properties include a density of 0.84 (NIOSH, 2024) - Less dense than water; will float g/cm³, a solubility: Insoluble (NIOSH, 2024). It is also known as 1-HEXANETHIOL and Hexane-1-thiol.
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 1-Hexanethiol
Property Insights of 1-Hexanethiol
The XLogP value of 3.3 indicates that 1-Hexanethiol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 1.0 Ų, 1-Hexanethiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Hexanethiol 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 1-Hexanethiol?
The CAS number of 1-Hexanethiol is 111-31-9.
What is the molecular formula of 1-Hexanethiol?
The molecular formula of 1-Hexanethiol is C6H14S.
What is the molecular weight of 1-Hexanethiol?
The molecular weight of 1-Hexanethiol is 118.08162 g/mol.
What are the applications of 1-Hexanethiol?
1-Hexanethiol 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 1-Hexanethiol (CAS 111-31-9) with custom...
Where can I buy 1-Hexanethiol?
You can request a quote for 1-Hexanethiol directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Hexanethiol?
Yes, CoreyChem provides custom synthesis services for 1-Hexanethiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.