3-(Benzylsulfanyl)propanenitrile
TL;DR: 3-(Benzylsulfanyl)propanenitrile (CAS 63429-99-2) is a chemical compound with molecular formula C10H11NS and molecular weight 177.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-benzylsulfanylpropanenitrile
Also Known As: 3-(benzylsulfanyl)propanenitrile, 3-benzylsulfanylpropanenitrile, 3-benzylthiopropanitrile, 3-BENZYLTHIOPROPIONITRILE, 3-(Benzylthio)propanenitrile
| Molecular Formula | C10H11NS |
|---|---|
| Molecular Weight | 177.06 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 177.06122 |
| Heavy Atoms | 12 |
| Complexity | 152.0 |
Chemical Identifiers
| CAS Number | 63429-99-2 |
|---|---|
| SMILES | C1=CC=C(C=C1)CSCCC#N |
| InChIKey | UUQUDAQRNLCILI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Benzylsulfanyl)propanenitrile (CAS 63429-99-2), with molecular formula C10H11NS and molecular weight 177.06 g/mol. IUPAC: 3-benzylsulfanylpropanenitrile.
Chemical Property Profile of 3-(Benzylsulfanyl)propanenitrile
Property Insights of 3-(Benzylsulfanyl)propanenitrile
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(Benzylsulfanyl)propanenitrile. With a topological polar surface area (TPSA) of 49.1 Ų, 3-(Benzylsulfanyl)propanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Benzylsulfanyl)propanenitrile has 0 hydrogen bond donor(s) and 2 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-(Benzylsulfanyl)propanenitrile?
The CAS number of 3-(Benzylsulfanyl)propanenitrile is 63429-99-2.
What is the molecular formula of 3-(Benzylsulfanyl)propanenitrile?
The molecular formula of 3-(Benzylsulfanyl)propanenitrile is C10H11NS.
What is the molecular weight of 3-(Benzylsulfanyl)propanenitrile?
The molecular weight of 3-(Benzylsulfanyl)propanenitrile is 177.06 g/mol.
Where can I buy 3-(Benzylsulfanyl)propanenitrile?
You can request a quote for 3-(Benzylsulfanyl)propanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Benzylsulfanyl)propanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(Benzylsulfanyl)propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.