对硫氰基苯甲酸
TL;DR: 对硫氰基苯甲酸 (CAS 16671-88-8) is a chemical compound with molecular formula C8H5NO2S and molecular weight 179.00 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
对硫氰基苯甲酸
4-thiocyanatobenzoic acid
Also Known As: 4-thiocyanatobenzoic acid, p-Thiocyanobenzoic acid, p-Thiocyanatobenzoic acid, Kyselina p-thiokyanatobenzoova, BENZOIC ACID, p-THIOCYANO-
| Molecular Formula | C8H5NO2S |
|---|---|
| Molecular Weight | 179.00 g/mol |
| LogP | 2.8 |
| Topological Polar Surface Area | 86.4 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 2 |
| Exact Mass | 179.0041 |
| Heavy Atoms | 12 |
| Complexity | 212.0 |
Chemical Identifiers
| CAS Number | 16671-88-8 |
|---|---|
| SMILES | C1=CC(=CC=C1C(=O)O)SC#N |
| InChIKey | ZXHCITRMALCKPV-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
对硫氰基苯甲酸 (CAS 16671-88-8), with molecular formula C8H5NO2S and molecular weight 179.00 g/mol. IUPAC: 4-thiocyanatobenzoic acid.
Chemical Property Profile of 对硫氰基苯甲酸
Property Insights of 对硫氰基苯甲酸
The XLogP value of 2.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 对硫氰基苯甲酸. The TPSA of 86.4 Ų falls within the moderate polarity range, balancing permeability and solubility for 对硫氰基苯甲酸. Following Lipinski's Rule of Five, 对硫氰基苯甲酸 has 1 hydrogen bond donor(s) and 4 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 对硫氰基苯甲酸?
The CAS number of 对硫氰基苯甲酸 is 16671-88-8.
What is the molecular formula of 对硫氰基苯甲酸?
The molecular formula of 对硫氰基苯甲酸 is C8H5NO2S.
What is the molecular weight of 对硫氰基苯甲酸?
The molecular weight of 对硫氰基苯甲酸 is 179.00 g/mol.
Where can I buy 对硫氰基苯甲酸?
You can request a quote for 对硫氰基苯甲酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 对硫氰基苯甲酸?
Yes, KEHONG BIO provides custom synthesis services for 对硫氰基苯甲酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.