S-n-Butyl (phenylthio)thioacetate
TL;DR: S-n-Butyl (phenylthio)thioacetate (CAS 63006-69-9) is a chemical compound with molecular formula C12H16OS2 and molecular weight 240.06 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-butyl 2-phenylsulfanylethanethioate
Also Known As: S-n-Butyl (phenylthio)thioacetate, S-butyl 2-phenylsulfanylethanethioate, S-Butyl (phenylsulfanyl)ethanethioate, S-Butyl (phenylsulfanyl)ethanethioate #, Ethanethioic acid, (phenylthio)-, S-butyl ester
| Molecular Formula | C12H16OS2 |
|---|---|
| Molecular Weight | 240.06 g/mol |
| LogP | 4.1 |
| Topological Polar Surface Area | 67.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 240.06425 |
| Heavy Atoms | 15 |
| Complexity | 176.0 |
Chemical Identifiers
| CAS Number | 63006-69-9 |
|---|---|
| SMILES | CCCCSC(=O)CSC1=CC=CC=C1 |
| InChIKey | XCPSUCLXRBPIJL-UHFFFAOYSA-N |
Product Overview
S-n-Butyl (phenylthio)thioacetate (CAS 63006-69-9), with molecular formula C12H16OS2 and molecular weight 240.06 g/mol. IUPAC: S-butyl 2-phenylsulfanylethanethioate.
Chemical Property Profile of S-n-Butyl (phenylthio)thioacetate
Property Insights of S-n-Butyl (phenylthio)thioacetate
The XLogP value of 4.1 indicates that S-n-Butyl (phenylthio)thioacetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 67.7 Ų falls within the moderate polarity range, balancing permeability and solubility for S-n-Butyl (phenylthio)thioacetate. Following Lipinski's Rule of Five, S-n-Butyl (phenylthio)thioacetate 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-n-Butyl (phenylthio)thioacetate?
The CAS number of S-n-Butyl (phenylthio)thioacetate is 63006-69-9.
What is the molecular formula of S-n-Butyl (phenylthio)thioacetate?
The molecular formula of S-n-Butyl (phenylthio)thioacetate is C12H16OS2.
What is the molecular weight of S-n-Butyl (phenylthio)thioacetate?
The molecular weight of S-n-Butyl (phenylthio)thioacetate is 240.06 g/mol.
Where can I buy S-n-Butyl (phenylthio)thioacetate?
You can request a quote for S-n-Butyl (phenylthio)thioacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for S-n-Butyl (phenylthio)thioacetate?
Yes, KEHONG BIO provides custom synthesis services for S-n-Butyl (phenylthio)thioacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.