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81053-99-8 | 1-Cyclohexene-1-carboxaldehyde, 3,3-dimethyl-2-[(phenylthio)methyl]-
CAS No: 81053-99-8 Catalog No: AG005HIC MDL No:
Product Description
Catalog Number:
AG005HIC
Chemical Name:
1-Cyclohexene-1-carboxaldehyde, 3,3-dimethyl-2-[(phenylthio)methyl]-
CAS Number:
81053-99-8
Molecular Formula:
C16H20OS
Molecular Weight:
260.3944
IUPAC Name:
3,3-dimethyl-2-(phenylsulfanylmethyl)cyclohexene-1-carbaldehyde
InChI:
InChI=1S/C16H20OS/c1-16(2)10-6-7-13(11-17)15(16)12-18-14-8-4-3-5-9-14/h3-5,8-9,11H,6-7,10,12H2,1-2H3
InChI Key:
ZJXQUBYNBVTZKF-UHFFFAOYSA-N
SMILES:
O=CC1=C(CSc2ccccc2)C(CCC1)(C)C
Properties
Complexity:
324
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:
4
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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