5-Chloro-2,4-dimethylbenzene-1-thiol - CAS 1823050-95-8

Catalog:	BB069968
Product Name:	5-Chloro-2,4-dimethylbenzene-1-thiol
CAS:	1823050-95-8
Synonyms:	5-chloro-2,4-dimethylbenzenethiol

Technical Data

IUPAC Name:	5-chloro-2,4-dimethylbenzenethiol
Description:	5-Chloro-2,4-dimethylbenzene-1-thiol is an intermediate in the synthesis of 5-Chloro-Vortioxetine Hydrobromide (C424115), which is an impurity of Vortioxetine (V766000), a multimodal serotonergic agent. Vortioxetine inhibits 5-HT1A, 5-HT1B, 5-HT3A, 5-HT7 receptor and SERT.
Molecular Weight:	172.68
Molecular Formula:	C8H9ClS
Canonical SMILES:	CC1=CC(=C(C=C1S)Cl)C
InChI:	InChI=1S/C8H9ClS/c1-5-3-6(2)8(10)4-7(5)9/h3-4,10H,1-2H3
InChI Key:	UDEWNWNAKVKJOG-UHFFFAOYSA-N
Solubility:	DCM
References:	Bang-Andersen, B., et al. J. Med. Chem., 54, 3206 (2011); Mørk, A., et al. J. Pharmacol. Exp. Ther., 340, 666 (2012); Mørk, A., et al. Pharmacol. Biochem. Behav. 105C, 41 (2013).

Complexity:	116
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	172.0113492
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	172.0113492
Rotatable Bond Count:	0
Topological Polar Surface Area:	1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4