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13023-53-5 | 2-Butanone, 3-(phenylthio)-
CAS No: 13023-53-5 Catalog No: AG000U63 MDL No:MFCD12145619
Product Description
Catalog Number:
AG000U63
Chemical Name:
2-Butanone, 3-(phenylthio)-
CAS Number:
13023-53-5
Molecular Formula:
C10H12OS
Molecular Weight:
180.2667
MDL Number:
MFCD12145619
IUPAC Name:
3-phenylsulfanylbutan-2-one
InChI:
InChI=1S/C10H12OS/c1-8(11)9(2)12-10-6-4-3-5-7-10/h3-7,9H,1-2H3
InChI Key:
NLDFYTXSKOMASR-UHFFFAOYSA-N
SMILES:
CC(C(=O)C)Sc1ccccc1
Properties
Complexity:
150
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
180.061g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
180.265g/mol
Monoisotopic Mass:
180.061g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
42.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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