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113793-67-2 | 1-Cyclohexene-1-carbothioic acid, 2,6,6-trimethyl-, S-phenyl ester
CAS No: 113793-67-2 Catalog No: AG0009PH MDL No:
Product Description
Catalog Number:
AG0009PH
Chemical Name:
1-Cyclohexene-1-carbothioic acid, 2,6,6-trimethyl-, S-phenyl ester
CAS Number:
113793-67-2
Molecular Formula:
C16H20OS
Molecular Weight:
260.3944
IUPAC Name:
S-phenyl 2,6,6-trimethylcyclohexene-1-carbothioate
InChI:
InChI=1S/C16H20OS/c1-12-8-7-11-16(2,3)14(12)15(17)18-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11H2,1-3H3
InChI Key:
JOONXUUCYQZBAR-UHFFFAOYSA-N
SMILES:
CC1=C(C(=O)Sc2ccccc2)C(CCC1)(C)C
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.123g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
260.395g/mol
Monoisotopic Mass:
260.123g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.9
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