Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester
TL;DR: Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester (CAS 64408-99-7) is a chemical compound with molecular formula C21H23NOS and molecular weight 337.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-(4-cyanophenyl) 4-heptylbenzenecarbothioate
Also Known As: 1,3-Dibutoxy-2-propanol acetate, Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester, s-(4-cyanophenyl) 4-heptylbenzenecarbothioate, 4-(4-HEPTYLBENZOYLSULFANYL)BENZONITRILE, 4-Heptyl-thiobenzoic acid S-(4-cyano-phenyl) ester
| Molecular Formula | C21H23NOS |
|---|---|
| Molecular Weight | 337.15 g/mol |
| LogP | 7.1 |
| Topological Polar Surface Area | 66.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 9 |
| Exact Mass | 337.15002 |
| Heavy Atoms | 24 |
| Complexity | 411.0 |
Chemical Identifiers
| CAS Number | 64408-99-7 |
|---|---|
| SMILES | CCCCCCCC1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)C#N |
| InChIKey | SEDZRFGIMHTHDW-UHFFFAOYSA-N |
Product Overview
Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester (CAS 64408-99-7), with molecular formula C21H23NOS and molecular weight 337.15 g/mol. IUPAC: S-(4-cyanophenyl) 4-heptylbenzenecarbothioate.
Chemical Property Profile of Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester
Property Insights of Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester
The XLogP value of 7.1 indicates that Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 66.2 Ų falls within the moderate polarity range, balancing permeability and solubility for Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester. Following Lipinski's Rule of Five, Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester has 0 hydrogen bond donor(s) and 3 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, 4-heptyl-, S-(4-cyanophenyl) ester?
The CAS number of Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester is 64408-99-7.
What is the molecular formula of Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester?
The molecular formula of Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester is C21H23NOS.
What is the molecular weight of Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester?
The molecular weight of Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester is 337.15 g/mol.
Where can I buy Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester?
You can request a quote for Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) 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, 4-heptyl-, S-(4-cyanophenyl) ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenecarbothioic acid, 4-heptyl-, S-(4-cyanophenyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.