S-benzyl 3-fluorophenylthiocarbamate
TL;DR: S-benzyl 3-fluorophenylthiocarbamate (CAS 112445-87-1) is a chemical compound with molecular formula C14H12FNOS and molecular weight 261.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-benzyl N-(3-fluorophenyl)carbamothioate
Also Known As: S-benzyl 3-fluorophenylthiocarbamate, s-benzyl n-(3-fluorophenyl)thiocarbamate, S-benzyl N-(3-fluorophenyl)carbamothioate
| Molecular Formula | C14H12FNOS |
|---|---|
| Molecular Weight | 261.06 g/mol |
| LogP | 3.6 |
| Topological Polar Surface Area | 54.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 4 |
| Exact Mass | 261.06238 |
| Heavy Atoms | 18 |
| Complexity | 269.0 |
Chemical Identifiers
| CAS Number | 112445-87-1 |
|---|---|
| SMILES | C1=CC=C(C=C1)CSC(=O)NC2=CC(=CC=C2)F |
| InChIKey | PJUFUWOCOHZFSG-UHFFFAOYSA-N |
Product Overview
S-benzyl 3-fluorophenylthiocarbamate (CAS 112445-87-1), with molecular formula C14H12FNOS and molecular weight 261.06 g/mol. IUPAC: S-benzyl N-(3-fluorophenyl)carbamothioate.
Chemical Property Profile of S-benzyl 3-fluorophenylthiocarbamate
Property Insights of S-benzyl 3-fluorophenylthiocarbamate
The XLogP value of 3.6 indicates that S-benzyl 3-fluorophenylthiocarbamate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.4 Ų, S-benzyl 3-fluorophenylthiocarbamate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, S-benzyl 3-fluorophenylthiocarbamate has 1 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 S-benzyl 3-fluorophenylthiocarbamate?
The CAS number of S-benzyl 3-fluorophenylthiocarbamate is 112445-87-1.
What is the molecular formula of S-benzyl 3-fluorophenylthiocarbamate?
The molecular formula of S-benzyl 3-fluorophenylthiocarbamate is C14H12FNOS.
What is the molecular weight of S-benzyl 3-fluorophenylthiocarbamate?
The molecular weight of S-benzyl 3-fluorophenylthiocarbamate is 261.06 g/mol.
Where can I buy S-benzyl 3-fluorophenylthiocarbamate?
You can request a quote for S-benzyl 3-fluorophenylthiocarbamate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-benzyl 3-fluorophenylthiocarbamate?
Yes, KEHONG BIO provides custom synthesis services for S-benzyl 3-fluorophenylthiocarbamate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.