Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester
TL;DR: Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester (CAS 64712-67-0) is a chemical compound with molecular formula C21H26OS and molecular weight 326.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate
Also Known As: S-phenethyl 2,4,6-triethylbenzenecarbothioate, Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester, S-(2-Phenylethyl) 2,4,6-triethylbenzenecarbothioate, S-(2-Phenylethyl) 2,4,6-triethylbenzene-1-carbothioate, S-(2-Phenylethyl) 2,4,6-triethylbenzenecarbothioate #
| Molecular Formula | C21H26OS |
|---|---|
| Molecular Weight | 326.17 g/mol |
| LogP | 6.7 |
| Topological Polar Surface Area | 42.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 8 |
| Exact Mass | 326.17044 |
| Heavy Atoms | 23 |
| Complexity | 334.0 |
Chemical Identifiers
| CAS Number | 64712-67-0 |
|---|---|
| SMILES | CCC1=CC(=C(C(=C1)CC)C(=O)SCCC2=CC=CC=C2)CC |
| InChIKey | IHVGYEYKGBPSRB-UHFFFAOYSA-N |
Product Overview
Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester (CAS 64712-67-0), with molecular formula C21H26OS and molecular weight 326.17 g/mol. IUPAC: S-(2-phenylethyl) 2,4,6-triethylbenzenecarbothioate.
Chemical Property Profile of Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester
Property Insights of Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester
The XLogP value of 6.7 indicates that Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 42.4 Ų, Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester?
The CAS number of Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester is 64712-67-0.
What is the molecular formula of Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester?
The molecular formula of Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester is C21H26OS.
What is the molecular weight of Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester?
The molecular weight of Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester is 326.17 g/mol.
Where can I buy Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester?
You can request a quote for Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenecarbothioic acid, 2,4,6-triethyl-, S-(2-phenylethyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.