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116170-24-2 | 3-Thiophenecarbonitrile, 5-acetyl-2-(methylsulfinyl)-
CAS No: 116170-24-2 Catalog No: AG000BT0 MDL No:
Product Description
Catalog Number:
AG000BT0
Chemical Name:
3-Thiophenecarbonitrile, 5-acetyl-2-(methylsulfinyl)-
CAS Number:
116170-24-2
Molecular Formula:
C8H7NO2S2
Molecular Weight:
213.2767
IUPAC Name:
5-acetyl-2-methylsulfinylthiophene-3-carbonitrile
InChI:
InChI=1S/C8H7NO2S2/c1-5(10)7-3-6(4-9)8(12-7)13(2)11/h3H,1-2H3
InChI Key:
IQIPNFOHABBEAP-UHFFFAOYSA-N
SMILES:
N#Cc1cc(sc1S(=O)C)C(=O)C
Properties
Complexity:
294
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.992g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
213.269g/mol
Monoisotopic Mass:
212.992g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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