![2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile structure](/static/products/401/401571-90-2.png)
2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile
TL;DR: 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile (CAS 401571-90-2) is a chemical compound with molecular formula C10H8N2S and molecular weight 188.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-[2-(isothiocyanatomethyl)phenyl]acetonitrile
Also Known As: (2-Isothiocyanatomethyl-phenyl)-acetonitrile, 2-[2-(isothiocyanatomethyl)phenyl]acetonitrile
| Molecular Formula | C10H8N2S |
|---|---|
| Molecular Weight | 188.04 g/mol |
| LogP | 2.35548 |
| Topological Polar Surface Area | 36.15 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 3 |
| Exact Mass | 188.04082 |
| Heavy Atoms | 13 |
| Complexity | 372.7563 |
Chemical Identifiers
| CAS Number | 401571-90-2 |
|---|---|
| SMILES | C1=CC=C(C(=C1)CC#N)CN=C=S |
Product Overview
2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile (CAS 401571-90-2), with molecular formula C10H8N2S and molecular weight 188.04 g/mol. IUPAC: 2-[2-(isothiocyanatomethyl)phenyl]acetonitrile.
Chemical Property Profile of 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile
Property Insights of 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile
The XLogP value of 2.35548 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile. With a topological polar surface area (TPSA) of 36.15 Ų, 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile has 0 hydrogen bond donor(s) and 3 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 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile?
The CAS number of 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile is 401571-90-2.
What is the molecular formula of 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile?
The molecular formula of 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile is C10H8N2S.
What is the molecular weight of 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile?
The molecular weight of 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile is 188.04 g/mol.
Where can I buy 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile?
You can request a quote for 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile?
Yes, KEHONG BIO provides custom synthesis services for 2-[2-(Isothiocyanatomethyl)phenyl]acetonitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.