3-(Methylthio)phenyl isothiocyanate
TL;DR: 3-(Methylthio)phenyl isothiocyanate (CAS 51333-80-3) is a chemical compound with molecular formula C8H7NS2 and molecular weight 181.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-3-methylsulfanylbenzene
Also Known As: 3-(Methylthio)phenyl isothiocyanate, 3-(Methylthio)phenylisothiocyanate, 1-isothiocyanato-3-methylsulfanylbenzene, (3-isothiocyanatophenyl)(methyl)sulfane, 1-Isothiocyanato-3-(methylsulfanyl)benzene
| Molecular Formula | C8H7NS2 |
|---|---|
| Molecular Weight | 181.00 g/mol |
| LogP | 3.9 |
| Topological Polar Surface Area | 69.8 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 181.002 |
| Heavy Atoms | 11 |
| Complexity | 163.0 |
Chemical Identifiers
| CAS Number | 51333-80-3 |
|---|---|
| SMILES | CSC1=CC=CC(=C1)N=C=S |
| InChIKey | IHKAGFVCXPFGRP-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Methylthio)phenyl isothiocyanate (CAS 51333-80-3), with molecular formula C8H7NS2 and molecular weight 181.00 g/mol. IUPAC: 1-isothiocyanato-3-methylsulfanylbenzene.
Chemical Property Profile of 3-(Methylthio)phenyl isothiocyanate
Property Insights of 3-(Methylthio)phenyl isothiocyanate
The XLogP value of 3.9 indicates that 3-(Methylthio)phenyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 69.8 Ų falls within the moderate polarity range, balancing permeability and solubility for 3-(Methylthio)phenyl isothiocyanate. Following Lipinski's Rule of Five, 3-(Methylthio)phenyl isothiocyanate 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-(Methylthio)phenyl isothiocyanate?
The CAS number of 3-(Methylthio)phenyl isothiocyanate is 51333-80-3.
What is the molecular formula of 3-(Methylthio)phenyl isothiocyanate?
The molecular formula of 3-(Methylthio)phenyl isothiocyanate is C8H7NS2.
What is the molecular weight of 3-(Methylthio)phenyl isothiocyanate?
The molecular weight of 3-(Methylthio)phenyl isothiocyanate is 181.00 g/mol.
Where can I buy 3-(Methylthio)phenyl isothiocyanate?
You can request a quote for 3-(Methylthio)phenyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-(Methylthio)phenyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-(Methylthio)phenyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.