4R-[[[4-(1-Methylethenyl)-1-cyclohexen-1-yl]methyl]sulfinyl]-benzene - CAS 1391078-39-9

Catalog:	BB075861
Product Name:	4R-[[[4-(1-Methylethenyl)-1-cyclohexen-1-yl]methyl]sulfinyl]-benzene
CAS:	1391078-39-9
Synonyms:	((((R)-4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methyl)sulfinyl)benzene

Technical Data

IUPAC Name:	[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]methylsulfinylbenzene
Description:	Intermediate in the preparation of Perillaldehyde
Molecular Weight:	260.39
Molecular Formula:	C16H20OS
Canonical SMILES:	CC(=C)C1CCC(=CC1)CS(=O)C2=CC=CC=C2
InChI:	InChI=1S/C16H20OS/c1-13(2)15-10-8-14(9-11-15)12-18(17)16-6-4-3-5-7-16/h3-8,15H,1,9-12H2,2H3/t15-,18?/m0/s1
InChI Key:	AYZTYBIZTWAYTO-BUSXIPJBSA-N
References:	D'Souza, A., et al. J. Nat. Prod., 67, 700 (2004); Tius, M. et al. Synthetic Commun. 18, 1905 (1988).

Complexity:	350
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	260.12348643
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	260.12348643
Rotatable Bond Count:	4
Topological Polar Surface Area:	36.3Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7