(苯硫基)乙腈
TL;DR: (苯硫基)乙腈 (CAS 5219-61-4) is a chemical compound with molecular formula C8H7NS and molecular weight 149.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(苯硫基)乙腈
2-phenylsulfanylacetonitrile
Also Known As: (Phenylthio)acetonitrile, 2-(Phenylthio)acetonitrile, PHENYLTHIOACETONITRILE, 2-phenylsulfanylacetonitrile, Acetonitrile, (phenylthio)-
| Molecular Formula | C8H7NS |
|---|---|
| Molecular Weight | 149.03 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 49.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 149.02992 |
| Heavy Atoms | 10 |
| Complexity | 129.0 |
Chemical Identifiers
| CAS Number | 5219-61-4 |
|---|---|
| SMILES | C1=CC=C(C=C1)SCC#N |
| InChIKey | QMJWPWCKRKHUNY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(苯硫基)乙腈 (CAS 5219-61-4), with molecular formula C8H7NS and molecular weight 149.03 g/mol. IUPAC: 2-phenylsulfanylacetonitrile.
Chemical Property Profile of (苯硫基)乙腈
Property Insights of (苯硫基)乙腈
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (苯硫基)乙腈. With a topological polar surface area (TPSA) of 49.1 Ų, (苯硫基)乙腈 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, (苯硫基)乙腈 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 (苯硫基)乙腈?
The CAS number of (苯硫基)乙腈 is 5219-61-4.
What is the molecular formula of (苯硫基)乙腈?
The molecular formula of (苯硫基)乙腈 is C8H7NS.
What is the molecular weight of (苯硫基)乙腈?
The molecular weight of (苯硫基)乙腈 is 149.03 g/mol.
Where can I buy (苯硫基)乙腈?
You can request a quote for (苯硫基)乙腈 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (苯硫基)乙腈?
Yes, KEHONG BIO provides custom synthesis services for (苯硫基)乙腈 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.