Benzenecarbothioic acid, 4-pentyl-, S-(4-cyanophenyl) ester
TL;DR: Benzenecarbothioic acid, 4-pentyl-, S-(4-cyanophenyl) ester (CAS 64408-93-1) is a chemical compound with molecular formula C19H19NOS and molecular weight 309.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
S-(4-cyanophenyl) 4-pentylbenzenecarbothioate
Also Known As: S-(4-Cyanophenyl) 4-pentylthiobenzoate, 1,3-dibutoxypropan-2-yl acetate, 1,3-Dibutoxy-2-propanol acetate, S-4-cyanophenyl 4-pentylthiobenzoate, Benzenecarbothioic acid, 4-pentyl-, S-(4-cyanophenyl) ester
| Molecular Formula | C19H19NOS |
|---|---|
| Molecular Weight | 309.12 g/mol |
| LogP | 6.0 |
| Topological Polar Surface Area | 66.2 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 7 |
| Exact Mass | 309.11874 |
| Heavy Atoms | 22 |
| Complexity | 383.0 |
Chemical Identifiers
| CAS Number | 64408-93-1 |
|---|---|
| SMILES | CCCCCC1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)C#N |
| InChIKey | BBGRZAVBXDNDOR-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 2 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzenecarbothioic acid, 4-pentyl-, S-(4-cyanophenyl) ester (CAS 64408-93-1), with molecular formula C19H19NOS and molecular weight 309.12 g/mol. IUPAC: S-(4-cyanophenyl) 4-pentylbenzenecarbothioate.
Chemical Property Profile of Benzenecarbothioic acid, 4-pentyl-, S-(4-cyanophenyl) ester
Property Insights of Benzenecarbothioic acid, 4-pentyl-, S-(4-cyanophenyl) ester
The XLogP value of 6.0 indicates that Benzenecarbothioic acid, 4-pentyl-, 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-pentyl-, S-(4-cyanophenyl) ester. Following Lipinski's Rule of Five, Benzenecarbothioic acid, 4-pentyl-, 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-pentyl-, S-(4-cyanophenyl) ester?
The CAS number of Benzenecarbothioic acid, 4-pentyl-, S-(4-cyanophenyl) ester is 64408-93-1.
What is the molecular formula of Benzenecarbothioic acid, 4-pentyl-, S-(4-cyanophenyl) ester?
The molecular formula of Benzenecarbothioic acid, 4-pentyl-, S-(4-cyanophenyl) ester is C19H19NOS.
What is the molecular weight of Benzenecarbothioic acid, 4-pentyl-, S-(4-cyanophenyl) ester?
The molecular weight of Benzenecarbothioic acid, 4-pentyl-, S-(4-cyanophenyl) ester is 309.12 g/mol.
Where can I buy Benzenecarbothioic acid, 4-pentyl-, S-(4-cyanophenyl) ester?
You can request a quote for Benzenecarbothioic acid, 4-pentyl-, 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-pentyl-, S-(4-cyanophenyl) ester?
Yes, KEHONG BIO provides custom synthesis services for Benzenecarbothioic acid, 4-pentyl-, S-(4-cyanophenyl) ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.