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113638-12-3 | 1-Butanone, 4-(1,3-dithiolan-2-ylidene)-3-methyl-1-phenyl-
CAS No: 113638-12-3 Catalog No: AG00096K MDL No:
Product Description
Catalog Number:
AG00096K
Chemical Name:
1-Butanone, 4-(1,3-dithiolan-2-ylidene)-3-methyl-1-phenyl-
CAS Number:
113638-12-3
Molecular Formula:
C14H16OS2
Molecular Weight:
264.4062
IUPAC Name:
4-(1,3-dithiolan-2-ylidene)-3-methyl-1-phenylbutan-1-one
InChI:
InChI=1S/C14H16OS2/c1-11(10-14-16-7-8-17-14)9-13(15)12-5-3-2-4-6-12/h2-6,10-11H,7-9H2,1H3
InChI Key:
DORGCSQCBITWIK-UHFFFAOYSA-N
SMILES:
CC(C=C1SCCS1)CC(=O)c1ccccc1
Properties
Complexity:
285
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
264.064g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
264.401g/mol
Monoisotopic Mass:
264.064g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
67.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.6
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