2-Chloro-4-isothiocyanatobenzonitrile - CAS 21724-83-4

Catalog:	BB069290
Product Name:	2-Chloro-4-isothiocyanatobenzonitrile
CAS:	21724-83-4
Synonyms:	Isothiocyanic Acid 3-Chloro-4-cyanophenyl Ester

Technical Data

IUPAC Name:	2-chloro-4-isothiocyanatobenzonitrile
Description:	2-Chloro-4-isothiocyanatobenzonitrile can be useful in the design, synthesis and biological evaluation of thiohydantoin derivatives as anti-prostate cancer agents.
Molecular Weight:	194.64
Molecular Formula:	C8H3ClN2S
Canonical SMILES:	C1=CC(=C(C=C1N=C=S)Cl)C#N
InChI:	InChI=1S/C8H3ClN2S/c9-8-3-7(11-5-12)2-1-6(8)4-10/h1-3H
InChI Key:	CAOBPKIQMNOCBO-UHFFFAOYSA-N
References:	Liu, J., et al. Anti-Cancer Agents Med. Chem., 16, 740 (2016); Khatik, G. L., et al. Eur. J. Med. Chem., 46, 3291 (2011); Yoshino, H., et al. Bioorg. Med. Chem., 18, 8150 (2010).

Complexity:	251
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	193.970547
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	193.970547
Rotatable Bond Count:	1
Topological Polar Surface Area:	68.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7