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77670-21-4 | Cyclohexanone, 3-[(phenylmethyl)thio]-
CAS No: 77670-21-4 Catalog No: AG005GLD MDL No:MFCD20402362
Product Description
Catalog Number:
AG005GLD
Chemical Name:
Cyclohexanone, 3-[(phenylmethyl)thio]-
CAS Number:
77670-21-4
Molecular Formula:
C13H16OS
Molecular Weight:
220.3305
MDL Number:
MFCD20402362
IUPAC Name:
3-benzylsulfanylcyclohexan-1-one
InChI:
InChI=1S/C13H16OS/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-3,5-6,13H,4,7-10H2
InChI Key:
YYXFTEKRSDLAHP-UHFFFAOYSA-N
SMILES:
O=C1CCCC(C1)SCc1ccccc1
Properties
Complexity:
209
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
220.092g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
220.33g/mol
Monoisotopic Mass:
220.092g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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