m-Tolylisothiocyanate
TL;DR: m-Tolylisothiocyanate (CAS 621-30-7) is a chemical compound with molecular formula C8H7NS and molecular weight 149.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-isothiocyanato-3-methylbenzene
Also Known As: m-Tolyl isothiocyanate, 3-Methylphenyl isothiocyanate, 1-Isothiocyanato-3-methylbenzene, m-tolylisothiocyanate, 3-Tolyl isothiocyanate
| Molecular Formula | C8H7NS |
|---|---|
| Molecular Weight | 149.03 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 149.02992 |
| Heavy Atoms | 10 |
| Complexity | 149.0 |
Chemical Identifiers
| CAS Number | 621-30-7 |
|---|---|
| SMILES | CC1=CC(=CC=C1)N=C=S |
| InChIKey | BDPQUWSFKCFOST-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
m-Tolylisothiocyanate (CAS 621-30-7), with molecular formula C8H7NS and molecular weight 149.03 g/mol. IUPAC: 1-isothiocyanato-3-methylbenzene.
Chemical Property Profile of m-Tolylisothiocyanate
Property Insights of m-Tolylisothiocyanate
The XLogP value of 4.1 indicates that m-Tolylisothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, m-Tolylisothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, m-Tolylisothiocyanate has 0 hydrogen bond donor(s) and 2 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 m-Tolylisothiocyanate?
The CAS number of m-Tolylisothiocyanate is 621-30-7.
What is the molecular formula of m-Tolylisothiocyanate?
The molecular formula of m-Tolylisothiocyanate is C8H7NS.
What is the molecular weight of m-Tolylisothiocyanate?
The molecular weight of m-Tolylisothiocyanate is 149.03 g/mol.
Where can I buy m-Tolylisothiocyanate?
You can request a quote for m-Tolylisothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for m-Tolylisothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for m-Tolylisothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.