S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate
TL;DR: S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate (CAS 374546-41-5) is a chemical compound with molecular formula C15H12O2S and molecular weight 256.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate
Also Known As: S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate, S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzothioate, 4-methylbenzenecarbothioic acid S-(7-oxo-1-cyclohepta-1,3,5-trienyl) ester, 4-methylthiobenzoic acid S-(7-ketocyclohepta-1,3,5-trien-1-yl) ester, S-(7-oxidanylidenecyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate
| Molecular Formula | C15H12O2S |
|---|---|
| Molecular Weight | 256.06 g/mol |
| LogP | 3.28772 |
| Topological Polar Surface Area | 34.14 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 256.0558 |
| Heavy Atoms | 18 |
| Complexity | 617.8776 |
Chemical Identifiers
| CAS Number | 374546-41-5 |
|---|---|
| SMILES | CC1=CC=C(C=C1)C(=O)SC2=CC=CC=CC2=O |
Product Overview
S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate (CAS 374546-41-5), with molecular formula C15H12O2S and molecular weight 256.06 g/mol. IUPAC: S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate.
Chemical Property Profile of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate
Property Insights of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate
The XLogP value of 3.28772 indicates that S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 34.14 Ų, S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate 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 S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate?
The CAS number of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate is 374546-41-5.
What is the molecular formula of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate?
The molecular formula of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate is C15H12O2S.
What is the molecular weight of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate?
The molecular weight of S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate is 256.06 g/mol.
Where can I buy S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate?
You can request a quote for S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate?
Yes, KEHONG BIO provides custom synthesis services for S-(7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenecarbothioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.