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116526-64-8 | 3-Thiophenecarbonitrile, 2-(methylsulfonyl)-4-phenyl-
CAS No: 116526-64-8 Catalog No: AG000COL MDL No:MFCD00103889
Product Description
Catalog Number:
AG000COL
Chemical Name:
3-Thiophenecarbonitrile, 2-(methylsulfonyl)-4-phenyl-
CAS Number:
116526-64-8
Molecular Formula:
C12H9NO2S2
Molecular Weight:
263.3354
MDL Number:
MFCD00103889
IUPAC Name:
2-methylsulfonyl-4-phenylthiophene-3-carbonitrile
InChI:
InChI=1S/C12H9NO2S2/c1-17(14,15)12-10(7-13)11(8-16-12)9-5-3-2-4-6-9/h2-6,8H,1H3
InChI Key:
PVFZXSBLYGSNJD-UHFFFAOYSA-N
SMILES:
N#Cc1c(csc1S(=O)(=O)C)c1ccccc1
Properties
Complexity:
412
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.007g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
263.329g/mol
Monoisotopic Mass:
263.007g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
94.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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