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87112-36-5 | 1-Butanone, 1-(4-chlorophenyl)-3-thioxo-
CAS No: 87112-36-5 Catalog No: AG004P6O MDL No:
Product Description
Catalog Number:
AG004P6O
Chemical Name:
1-Butanone, 1-(4-chlorophenyl)-3-thioxo-
CAS Number:
87112-36-5
Molecular Formula:
C10H9ClOS
Molecular Weight:
212.6959
IUPAC Name:
1-(4-chlorophenyl)-3-sulfanylidenebutan-1-one
InChI:
InChI=1S/C10H9ClOS/c1-7(13)6-10(12)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
InChI Key:
YRMLDRAKHOEGDG-UHFFFAOYSA-N
SMILES:
O=C(c1ccc(cc1)Cl)CC(=S)C
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.006g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
212.691g/mol
Monoisotopic Mass:
212.006g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
49.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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