sec-Butyl p-tolyl sulfide
TL;DR: sec-Butyl p-tolyl sulfide (CAS 54576-40-8) is a chemical compound with molecular formula C11H16S and molecular weight 180.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-butan-2-ylsulfanyl-4-methylbenzene
Also Known As: sec-Butyl p-tolyl sulfide, 4-(sec-Butylthio)toluene, p-tolyl s-butyl sulphide, sec-butyl(p-tolyl)sulfane, sec-Butyl(p-tolyl) sulfide
| Molecular Formula | C11H16S |
|---|---|
| Molecular Weight | 180.10 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 25.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 3 |
| Exact Mass | 180.09727 |
| Heavy Atoms | 12 |
| Complexity | 114.0 |
Chemical Identifiers
| CAS Number | 54576-40-8 |
|---|---|
| SMILES | CCC(C)SC1=CC=C(C=C1)C |
| InChIKey | WVCDEKCBKRHTQY-UHFFFAOYSA-N |
Product Overview
sec-Butyl p-tolyl sulfide (CAS 54576-40-8), with molecular formula C11H16S and molecular weight 180.10 g/mol. IUPAC: 1-butan-2-ylsulfanyl-4-methylbenzene.
Chemical Property Profile of sec-Butyl p-tolyl sulfide
Property Insights of sec-Butyl p-tolyl sulfide
The XLogP value of 4.1 indicates that sec-Butyl p-tolyl sulfide is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 25.3 Ų, sec-Butyl p-tolyl sulfide exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, sec-Butyl p-tolyl sulfide 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 sec-Butyl p-tolyl sulfide?
The CAS number of sec-Butyl p-tolyl sulfide is 54576-40-8.
What is the molecular formula of sec-Butyl p-tolyl sulfide?
The molecular formula of sec-Butyl p-tolyl sulfide is C11H16S.
What is the molecular weight of sec-Butyl p-tolyl sulfide?
The molecular weight of sec-Butyl p-tolyl sulfide is 180.10 g/mol.
Where can I buy sec-Butyl p-tolyl sulfide?
You can request a quote for sec-Butyl p-tolyl sulfide directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for sec-Butyl p-tolyl sulfide?
Yes, KEHONG BIO provides custom synthesis services for sec-Butyl p-tolyl sulfide and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.