((4-Isothiocyanatophenyl)thio)acetic acid
TL;DR: ((4-Isothiocyanatophenyl)thio)acetic acid (CAS 7501-98-6) is a chemical compound with molecular formula C9H7NO2S2 and molecular weight 224.99 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-(4-isothiocyanatophenyl)sulfanylacetic acid
Also Known As: NCIStruc1_000676, NCIStruc2_001061, ((4-isothiocyanatophenyl)thio)acetic acid, 2-(4-isothiocyanatophenyl)sulfanylacetic acid, NCI60_003800
| Molecular Formula | C9H7NO2S2 |
|---|---|
| Molecular Weight | 224.99 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 107.0 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 5 |
| Rotatable Bonds | 4 |
| Exact Mass | 224.99182 |
| Heavy Atoms | 14 |
| Complexity | 243.0 |
Chemical Identifiers
| CAS Number | 7501-98-6 |
|---|---|
| SMILES | C1=CC(=CC=C1N=C=S)SCC(=O)O |
| InChIKey | HLGOGEXQKKWISO-UHFFFAOYSA-N |
Product Overview
((4-Isothiocyanatophenyl)thio)acetic acid (CAS 7501-98-6), with molecular formula C9H7NO2S2 and molecular weight 224.99 g/mol. IUPAC: 2-(4-isothiocyanatophenyl)sulfanylacetic acid.
Chemical Property Profile of ((4-Isothiocyanatophenyl)thio)acetic acid
Property Insights of ((4-Isothiocyanatophenyl)thio)acetic acid
The XLogP value of 3.4 indicates that ((4-Isothiocyanatophenyl)thio)acetic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 107.0 Ų falls within the moderate polarity range, balancing permeability and solubility for ((4-Isothiocyanatophenyl)thio)acetic acid. Following Lipinski's Rule of Five, ((4-Isothiocyanatophenyl)thio)acetic acid has 1 hydrogen bond donor(s) and 5 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 ((4-Isothiocyanatophenyl)thio)acetic acid?
The CAS number of ((4-Isothiocyanatophenyl)thio)acetic acid is 7501-98-6.
What is the molecular formula of ((4-Isothiocyanatophenyl)thio)acetic acid?
The molecular formula of ((4-Isothiocyanatophenyl)thio)acetic acid is C9H7NO2S2.
What is the molecular weight of ((4-Isothiocyanatophenyl)thio)acetic acid?
The molecular weight of ((4-Isothiocyanatophenyl)thio)acetic acid is 224.99 g/mol.
Where can I buy ((4-Isothiocyanatophenyl)thio)acetic acid?
You can request a quote for ((4-Isothiocyanatophenyl)thio)acetic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for ((4-Isothiocyanatophenyl)thio)acetic acid?
Yes, KEHONG BIO provides custom synthesis services for ((4-Isothiocyanatophenyl)thio)acetic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.