(Methylthio)dichloromethane - CAS 2032-76-0

Catalog:	BB060367
Product Name:	(Methylthio)dichloromethane
CAS:	2032-76-0
Synonyms:	Dichloromethyl Methyl Sulfide

Technical Data

IUPAC Name:	dichloro(methylsulfanyl)methane
Description:	(Methylthio)dichloromethane is an intermediate in the synthesis of 4-Hydroxy-benzaldehyde-1,2,3,4,5,6-13C6 (H828974), an intermediate in the synthesis of Thyroxine-13C6 4'-O-β-D-Glucuronide Disodium Salt, which is labelled Thyroxine 4'-O-β-D-Glucuronide (T425630), a major metabolite and glucuronide conjugate of Thyroxine (T425600) formed via the glucuronidation of the phenyl hydroxyl group.
Molecular Weight:	131.02
Molecular Formula:	C2H4Cl2S
Canonical SMILES:	CSC(Cl)Cl
InChI:	InChI=1S/C2H4Cl2S/c1-5-2(3)4/h2H,1H3
InChI Key:	VTGKWDAJXFMXGS-UHFFFAOYSA-N
Solubility:	Chloroform
Appearance:	Dark Yellow Oil
References:	Tong, Z. et al. Drug Metab. Dispos., 35, 2203 (2007); West, C.D. et al. J. Clin. INvest., 42, 1134 (1963).

Complexity:	21.6
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	129.9410767
Formal Charge:	0
Heavy Atom Count:	5
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	129.9410767
Rotatable Bond Count:	1
Topological Polar Surface Area:	25.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3