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114114-06-6 | 2,3-Butanedione, 1-(phenylthio)-
CAS No: 114114-06-6 Catalog No: AG000ALD MDL No:
Product Description
Catalog Number:
AG000ALD
Chemical Name:
2,3-Butanedione, 1-(phenylthio)-
CAS Number:
114114-06-6
Molecular Formula:
C10H10O2S
Molecular Weight:
194.2502
IUPAC Name:
1-phenylsulfanylbutane-2,3-dione
InChI:
InChI=1S/C10H10O2S/c1-8(11)10(12)7-13-9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChI Key:
NUGAVHQNOWNMJY-UHFFFAOYSA-N
SMILES:
O=C(C(=O)C)CSc1ccccc1
Properties
Complexity:
195
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
194.04g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
194.248g/mol
Monoisotopic Mass:
194.04g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
59.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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