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117066-99-6 | Cyclohexanol, 2-[(phenylmethyl)thio]-, (1R,2R)-rel-
CAS No: 117066-99-6 Catalog No: AG000DO1 MDL No:
Product Description
Catalog Number:
AG000DO1
Chemical Name:
Cyclohexanol, 2-[(phenylmethyl)thio]-, (1R,2R)-rel-
CAS Number:
117066-99-6
Molecular Formula:
C13H18OS
Molecular Weight:
222.3464
IUPAC Name:
(1R,2R)-2-benzylsulfanylcyclohexan-1-ol
InChI:
InChI=1S/C13H18OS/c14-12-8-4-5-9-13(12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12-14H,4-5,8-10H2/t12-,13-/m1/s1
InChI Key:
KFEUHCXDITWBNA-CHWSQXEVSA-N
SMILES:
O[C@@H]1CCCC[C@H]1SCc1ccccc1
Properties
Complexity:
177
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
222.108g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
222.346g/mol
Monoisotopic Mass:
222.108g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
45.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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