Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)-
TL;DR: Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)- (CAS 52174-05-7) is a chemical compound with molecular formula C12H14N2O2S and molecular weight 250.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2-(1-cyanopropan-2-ylsulfanyl)phenyl] N-methylcarbamate
Also Known As: 3-((2-(((Methylamino)carbonyl)oxy)phenyl)thio)butanenitrile, BUTANENITRILE, 3-((2-(((METHYLAMINO)CARBONYL)OXY)PHENYL)THIO)-, [2-(1-cyanopropan-2-ylsulfanyl)phenyl] N-methylcarbamate, 2-[(1-Cyanopropan-2-yl)sulfanyl]phenyl hydrogen methylcarbonimidate, BRN 2286393
| Molecular Formula | C12H14N2O2S |
|---|---|
| Molecular Weight | 250.08 g/mol |
| LogP | 1.6 |
| Topological Polar Surface Area | 87.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 250.0776 |
| Heavy Atoms | 17 |
| Complexity | 300.0 |
Chemical Identifiers
| CAS Number | 52174-05-7 |
|---|---|
| SMILES | CC(CC#N)SC1=CC=CC=C1OC(=O)NC |
| InChIKey | ZNSBJLNCKAUMAU-UHFFFAOYSA-N |
Product Overview
Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)- (CAS 52174-05-7), with molecular formula C12H14N2O2S and molecular weight 250.08 g/mol. IUPAC: [2-(1-cyanopropan-2-ylsulfanyl)phenyl] N-methylcarbamate.
Chemical Property Profile of Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)-
Property Insights of Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)-
The XLogP value of 1.6 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)-. The TPSA of 87.4 Ų falls within the moderate polarity range, balancing permeability and solubility for Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)-. Following Lipinski's Rule of Five, Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)- has 1 hydrogen bond donor(s) and 4 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 Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)-?
The CAS number of Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)- is 52174-05-7.
What is the molecular formula of Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)-?
The molecular formula of Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)- is C12H14N2O2S.
What is the molecular weight of Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)-?
The molecular weight of Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)- is 250.08 g/mol.
Where can I buy Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)-?
You can request a quote for Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)- directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)-?
Yes, KEHONG BIO provides custom synthesis services for Butanenitrile, 3-((2-(((methylamino)carbonyl)oxy)phenyl)thio)- and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.