Isothiocyanic acid, 1-chloroallyl ester
TL;DR: Isothiocyanic acid, 1-chloroallyl ester (CAS 101670-64-8) is a chemical compound with molecular formula C4H4ClNS and molecular weight 132.9753 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
3-chloro-3-isothiocyanatoprop-1-ene
Also Known As: 1-Chloroallyl isothiocyanate, 3-chloro-3-isothiocyanatoprop-1-ene, 1-Propene,3-chloro-3-isothiocyanato-, ISOTHIOCYANIC ACID, 1-CHLOROALLYL ESTER, 1-Propene, 3-chloro-3-isothiocyanato-
Technical Specifications
| Molecular Formula | C4H4ClNS |
| Molecular Weight | 132.9753 g/mol |
| XLogP | 3.1 |
| Topological Polar Surface Area (TPSA) | 44.5 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 132.9753 Da |
| Heavy Atoms | 7 |
| Complexity | 106.0 |
| SMILES | C=CC(N=C=S)Cl |
| InChIKey | IBJTXFMZFGUXGV-UHFFFAOYSA-N |
Chemical Property Profile of Isothiocyanic acid, 1-chloroallyl ester
Property Insights of Isothiocyanic acid, 1-chloroallyl ester
The XLogP value of 3.1 indicates that Isothiocyanic acid, 1-chloroallyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 44.5 Ų, Isothiocyanic acid, 1-chloroallyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isothiocyanic acid, 1-chloroallyl ester 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
What is the CAS number of Isothiocyanic acid, 1-chloroallyl ester?
The CAS number of Isothiocyanic acid, 1-chloroallyl ester is 101670-64-8.
What is the molecular formula of Isothiocyanic acid, 1-chloroallyl ester?
The molecular formula of Isothiocyanic acid, 1-chloroallyl ester is C4H4ClNS.
What is the molecular weight of Isothiocyanic acid, 1-chloroallyl ester?
The molecular weight of Isothiocyanic acid, 1-chloroallyl ester is 132.9753 g/mol.
Where can I buy Isothiocyanic acid, 1-chloroallyl ester?
You can request a quote for Isothiocyanic acid, 1-chloroallyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isothiocyanic acid, 1-chloroallyl ester?
Yes, CoreyChem provides custom synthesis services for Isothiocyanic acid, 1-chloroallyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.