3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile
TL;DR: 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile (CAS 41405-46-3) is a chemical compound with molecular formula C10H8N2OS and molecular weight 204.04 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile
Also Known As: BAS 00394303, 2-thioxo-3(2h)-benzoxazolepropanenitrile, BIM-0018962.P001, 3(2H)-Benzoxazolepropanenitrile, 2-thioxo-, 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile
| Molecular Formula | C10H8N2OS |
|---|---|
| Molecular Weight | 204.04 g/mol |
| LogP | 2.87747 |
| Topological Polar Surface Area | 41.86 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 204.03574 |
| Heavy Atoms | 14 |
| Complexity | 546.9827 |
Chemical Identifiers
| CAS Number | 41405-46-3 |
|---|---|
| SMILES | C1=CC=C2C(=C1)N(C(=S)O2)CCC#N |
Product Overview
3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile (CAS 41405-46-3), with molecular formula C10H8N2OS and molecular weight 204.04 g/mol. IUPAC: 3-(2-sulfanylidene-1,3-benzoxazol-3-yl)propanenitrile.
Chemical Property Profile of 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile
Property Insights of 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile
The XLogP value of 2.87747 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile. With a topological polar surface area (TPSA) of 41.86 Ų, 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile 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 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile?
The CAS number of 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile is 41405-46-3.
What is the molecular formula of 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile?
The molecular formula of 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile is C10H8N2OS.
What is the molecular weight of 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile?
The molecular weight of 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile is 204.04 g/mol.
Where can I buy 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile?
You can request a quote for 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile?
Yes, KEHONG BIO provides custom synthesis services for 3-(2-thioxo-1,3-benzoxazol-3(2H)-yl)propanenitrile and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.