(Phenylthio)acetaldehyde Diethyl Acetal - CAS 66616-26-0

Catalog:	BB056750
Product Name:	(Phenylthio)acetaldehyde Diethyl Acetal
CAS:	66616-26-0
Synonyms:	(Phenylthio)acetaldehyde Diethyl Acetal; [(2,2-Diethoxyethyl)thio]benzene

Technical Data

Computed Properties

IUPAC Name:	2,2-diethoxyethylsulfanylbenzene
Description:	(Phenylthio)acetaldehyde Diethyl Acetal is an intermediate in the synthesis of key fragment of Bcl-2/Bcl-xL inhibitors.
Molecular Weight:	226.34
Molecular Formula:	C12H18O2S
Canonical SMILES:	CCOC(CSC1=CC=CC=C1)OCC
InChI:	InChI=1S/C12H18O2S/c1-3-13-12(14-4-2)10-15-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChI Key:	XGVOYFSWJOHTFC-UHFFFAOYSA-N
Solubility:	DCM, Ethyl Acetate
Appearance:	Yellow Solid
References:	Laclef, S., et al. RSC, Adv., 4, 39817 (2014).

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Complexity:	141
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	226.10275099
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	226.10275099
Rotatable Bond Count:	7
Topological Polar Surface Area:	43.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3