2-Chloroethyl Isothiocyanate
TL;DR: 2-Chloroethyl Isothiocyanate (CAS 6099-88-3) is a chemical compound with molecular formula C3H4ClNS and molecular weight 120.98 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
1-chloro-2-isothiocyanatoethane
Also Known As: 2-Chloroethyl isothiocyanate, 1-Chloro-2-isothiocyanatoethane, sGXDLHbaBRkTh@, chloroethylisothiocyanate, 2-CHLOROETHylisoTHIOCYANATE
| Molecular Formula | C3H4ClNS |
|---|---|
| Molecular Weight | 120.98 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 120.975296 |
| Heavy Atoms | 6 |
| Complexity | 67.0 |
Chemical Identifiers
| CAS Number | 6099-88-3 |
|---|---|
| SMILES | C(CCl)N=C=S |
| InChIKey | ZUWFBQUHBOUPFK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2-Chloroethyl Isothiocyanate (CAS 6099-88-3), with molecular formula C3H4ClNS and molecular weight 120.98 g/mol. IUPAC: 1-chloro-2-isothiocyanatoethane.
Chemical Property Profile of 2-Chloroethyl Isothiocyanate
Property Insights of 2-Chloroethyl Isothiocyanate
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 2-Chloroethyl Isothiocyanate. With a topological polar surface area (TPSA) of 44.5 Ų, 2-Chloroethyl Isothiocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Chloroethyl Isothiocyanate has 0 hydrogen bond donor(s) and 2 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 2-Chloroethyl Isothiocyanate?
The CAS number of 2-Chloroethyl Isothiocyanate is 6099-88-3.
What is the molecular formula of 2-Chloroethyl Isothiocyanate?
The molecular formula of 2-Chloroethyl Isothiocyanate is C3H4ClNS.
What is the molecular weight of 2-Chloroethyl Isothiocyanate?
The molecular weight of 2-Chloroethyl Isothiocyanate is 120.98 g/mol.
Where can I buy 2-Chloroethyl Isothiocyanate?
You can request a quote for 2-Chloroethyl Isothiocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Chloroethyl Isothiocyanate?
Yes, KEHONG BIO provides custom synthesis services for 2-Chloroethyl Isothiocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.