3-Pentanethiol
TL;DR: 3-Pentanethiol (CAS 616-31-9) is a chemical compound with molecular formula C5H12S and molecular weight 104.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
pentane-3-thiol
Also Known As: Pentane-3-thiol, 3-Pentanethiol, 3-pentane thiol, 3-PENTYL MERCAPTAN, 1-Ethylpropyl hydrosulfide
| Molecular Formula | C5H12S |
|---|---|
| Molecular Weight | 104.07 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 1.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 104.06597 |
| Heavy Atoms | 6 |
| Complexity | 23.0 |
| Density | 0.825-0.830 (20°) |
| Solubility | Very Slightly soluble in water |
| Refractive Index | 1.444 - 1.448 |
Chemical Identifiers
| CAS Number | 616-31-9 |
|---|---|
| SMILES | CCC(CC)S |
| InChIKey | WICKAMSPKJXSGN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 16 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-Pentanethiol (CAS 616-31-9), with molecular formula C5H12S and molecular weight 104.07 g/mol. IUPAC: pentane-3-thiol.
Chemical Property Profile of 3-Pentanethiol
Property Insights of 3-Pentanethiol
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-Pentanethiol. With a topological polar surface area (TPSA) of 1.0 Ų, 3-Pentanethiol exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-Pentanethiol 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 3-Pentanethiol?
The CAS number of 3-Pentanethiol is 616-31-9.
What is the molecular formula of 3-Pentanethiol?
The molecular formula of 3-Pentanethiol is C5H12S.
What is the molecular weight of 3-Pentanethiol?
The molecular weight of 3-Pentanethiol is 104.07 g/mol.
Where can I buy 3-Pentanethiol?
You can request a quote for 3-Pentanethiol directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-Pentanethiol?
Yes, KEHONG BIO provides custom synthesis services for 3-Pentanethiol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.