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89113-69-9 | Cycloheptane, 1-(phenylthio)-2-(2-propenyl)-, trans-
CAS No: 89113-69-9 Catalog No: AG003ZJ3 MDL No:
Product Description
Catalog Number:
AG003ZJ3
Chemical Name:
Cycloheptane, 1-(phenylthio)-2-(2-propenyl)-, trans-
CAS Number:
89113-69-9
Molecular Formula:
C16H22S
Molecular Weight:
246.4109
IUPAC Name:
1-phenylsulfanyl-2-prop-2-enylcycloheptane
InChI:
InChI=1S/C16H22S/c1-2-9-14-10-5-3-8-13-16(14)17-15-11-6-4-7-12-15/h2,4,6-7,11-12,14,16H,1,3,5,8-10,13H2
InChI Key:
PHWKDNLNCPBRTE-UHFFFAOYSA-N
SMILES:
C=CC[C@@H]1CCCCC[C@H]1Sc1ccccc1
Properties
Complexity:
218
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
246.144g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
246.412g/mol
Monoisotopic Mass:
246.144g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
25.3A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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