1-己硫醇
TL;DR: 1-己硫醇 (CAS 111-31-9) is a chemical compound with molecular formula C6H14S and molecular weight 118.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-己硫醇
hexane-1-thiol
Also Known As: 1-HEXANETHIOL, Hexane-1-thiol, Hexyl mercaptan, Hexanethiol, n-Hexyl mercaptan
| Molecular Formula | C6H14S |
|---|---|
| Molecular Weight | 118.08 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 1.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 4 |
| Exact Mass | 118.08162 |
| Heavy Atoms | 7 |
| Complexity | 27.0 |
| Melting Point | -80.6 °C |
| Boiling Point | 151.1 °C at 760 mmHg |
| Density | 0.84 - Less dense than water; will float |
| Solubility | Insoluble (NIOSH, 2024) |
| Flash Point | 20.0 °C |
| Vapor Pressure | Vapor pressure, kPa at 40 °C: 0.16 |
| Refractive Index | 1.444-1.452 |
Chemical Identifiers
| CAS Number | 111-31-9 |
|---|---|
| SMILES | CCCCCCS |
| InChIKey | PMBXCGGQNSVESQ-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-己硫醇 (CAS 111-31-9), with molecular formula C6H14S and molecular weight 118.08 g/mol. IUPAC: hexane-1-thiol.
Chemical Property Profile of 1-己硫醇
Property Insights of 1-己硫醇
The XLogP value of 3.3 indicates that 1-己硫醇 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-己硫醇 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-己硫醇 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 1-己硫醇?
The CAS number of 1-己硫醇 is 111-31-9.
What is the molecular formula of 1-己硫醇?
The molecular formula of 1-己硫醇 is C6H14S.
What is the molecular weight of 1-己硫醇?
The molecular weight of 1-己硫醇 is 118.08 g/mol.
Where can I buy 1-己硫醇?
You can request a quote for 1-己硫醇 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-己硫醇?
Yes, KEHONG BIO provides custom synthesis services for 1-己硫醇 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.