3-(Methylthio)phenyl isocyanate
TL;DR: 3-(Methylthio)phenyl isocyanate (CAS 28479-19-8) is a chemical compound with molecular formula C8H7NOS and molecular weight 165.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isocyanato-3-methylsulfanylbenzene
Also Known As: 3-(Methylthio)phenyl isocyanate, 1-Isocyanato-3-(methylsulfanyl)benzene, 1-isocyanato-3-(methylthio)benzene, 3-Methylthiophenyl isocyanate, Benzene, 1-isocyanato-3-(methylthio)-
| Molecular Formula | C8H7NOS |
|---|---|
| Molecular Weight | 165.02 g/mol |
| LogP | 3.2 |
| Topological Polar Surface Area | 54.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 165.02484 |
| Heavy Atoms | 11 |
| Complexity | 165.0 |
Chemical Identifiers
| CAS Number | 28479-19-8 |
|---|---|
| SMILES | CSC1=CC=CC(=C1)N=C=O |
| InChIKey | BKJABLMNBSVKCV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-(Methylthio)phenyl isocyanate (CAS 28479-19-8), with molecular formula C8H7NOS and molecular weight 165.02 g/mol. IUPAC: 1-isocyanato-3-methylsulfanylbenzene.
Chemical Property Profile of 3-(Methylthio)phenyl isocyanate
Property Insights of 3-(Methylthio)phenyl isocyanate
The XLogP value of 3.2 indicates that 3-(Methylthio)phenyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 54.7 Ų, 3-(Methylthio)phenyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-(Methylthio)phenyl isocyanate 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 isocyanate?
The CAS number of 3-(Methylthio)phenyl isocyanate is 28479-19-8.
What is the molecular formula of 3-(Methylthio)phenyl isocyanate?
The molecular formula of 3-(Methylthio)phenyl isocyanate is C8H7NOS.
What is the molecular weight of 3-(Methylthio)phenyl isocyanate?
The molecular weight of 3-(Methylthio)phenyl isocyanate is 165.02 g/mol.
Where can I buy 3-(Methylthio)phenyl isocyanate?
You can request a quote for 3-(Methylthio)phenyl isocyanate 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 isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 3-(Methylthio)phenyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.