2-Methylbenzoyl isothiocyanate
TL;DR: 2-Methylbenzoyl isothiocyanate (CAS 28115-85-7) is a chemical compound with molecular formula C9H7NOS and molecular weight 177.02 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-methylbenzoyl isothiocyanate
Also Known As: 2-Methylbenzoyl isothiocyanate, L-Lysineacetate, 2-methylbenzoylisothiocyanate, Benzoyl isothiocyanate,2-methyl-, 2-methyl-1-benzenecarbonyl isothiocyanate
| Molecular Formula | C9H7NOS |
|---|---|
| Molecular Weight | 177.02 g/mol |
| LogP | 4.2 |
| Topological Polar Surface Area | 61.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 1 |
| Exact Mass | 177.02484 |
| Heavy Atoms | 12 |
| Complexity | 221.0 |
Chemical Identifiers
| CAS Number | 28115-85-7 |
|---|---|
| SMILES | CC1=CC=CC=C1C(=O)N=C=S |
| InChIKey | RBNGRYSMNUHYCW-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Methylbenzoyl isothiocyanate (CAS 28115-85-7), with molecular formula C9H7NOS and molecular weight 177.02 g/mol. IUPAC: 2-methylbenzoyl isothiocyanate.
Chemical Property Profile of 2-Methylbenzoyl isothiocyanate
Property Insights of 2-Methylbenzoyl isothiocyanate
The XLogP value of 4.2 indicates that 2-Methylbenzoyl isothiocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 61.5 Ų falls within the moderate polarity range, balancing permeability and solubility for 2-Methylbenzoyl isothiocyanate. Following Lipinski's Rule of Five, 2-Methylbenzoyl isothiocyanate 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 2-Methylbenzoyl isothiocyanate?
The CAS number of 2-Methylbenzoyl isothiocyanate is 28115-85-7.
What is the molecular formula of 2-Methylbenzoyl isothiocyanate?
The molecular formula of 2-Methylbenzoyl isothiocyanate is C9H7NOS.
What is the molecular weight of 2-Methylbenzoyl isothiocyanate?
The molecular weight of 2-Methylbenzoyl isothiocyanate is 177.02 g/mol.
Where can I buy 2-Methylbenzoyl isothiocyanate?
You can request a quote for 2-Methylbenzoyl isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Methylbenzoyl isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Methylbenzoyl isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.