茴香硫醚
TL;DR: 茴香硫醚 (CAS 100-68-5) is a chemical compound with molecular formula C7H8S and molecular weight 124.03 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
茴香硫醚
methylsulfanylbenzene
Also Known As: Thioanisole, Methyl phenyl sulfide, Thioanisol, (Methylthio)benzene, Phenylthiomethane
| Molecular Formula | C7H8S |
|---|---|
| Molecular Weight | 124.03 g/mol |
| LogP | 2.7 |
| Topological Polar Surface Area | 25.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 1 |
| Exact Mass | 124.03467 |
| Heavy Atoms | 8 |
| Complexity | 55.0 |
| Melting Point | -15 °C |
| Boiling Point | 188.00 to 193.00 °C. @ 760.00 mm Hg |
| Density | 0.958-0.968 |
| Solubility | 0.506 mg/mL at 25 °C |
| Refractive Index | 1.532-1.551 |
Chemical Identifiers
| CAS Number | 100-68-5 |
|---|---|
| SMILES | CSC1=CC=CC=C1 |
| InChIKey | HNKJADCVZUBCPG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
茴香硫醚 (CAS 100-68-5), with molecular formula C7H8S and molecular weight 124.03 g/mol. IUPAC: methylsulfanylbenzene.
Chemical Property Profile of 茴香硫醚
Property Insights of 茴香硫醚
The XLogP value of 2.7 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 茴香硫醚. With a topological polar surface area (TPSA) of 25.3 Ų, 茴香硫醚 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 茴香硫醚 has 0 hydrogen bond donor(s) and 1 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 茴香硫醚?
The CAS number of 茴香硫醚 is 100-68-5.
What is the molecular formula of 茴香硫醚?
The molecular formula of 茴香硫醚 is C7H8S.
What is the molecular weight of 茴香硫醚?
The molecular weight of 茴香硫醚 is 124.03 g/mol.
Where can I buy 茴香硫醚?
You can request a quote for 茴香硫醚 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 茴香硫醚?
Yes, KEHONG BIO provides custom synthesis services for 茴香硫醚 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.