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168279-53-6 | Benzo[c]thiophene-1-carbonitrile, 4,5,6,7-tetrahydro-3-(methylthio)-4-oxo-
CAS No: 168279-53-6 Catalog No: AG001XZ9 MDL No:MFCD00084985
Product Description
Catalog Number:
AG001XZ9
Chemical Name:
Benzo[c]thiophene-1-carbonitrile, 4,5,6,7-tetrahydro-3-(methylthio)-4-oxo-
CAS Number:
168279-53-6
Molecular Formula:
C10H9NOS2
Molecular Weight:
223.3146
MDL Number:
MFCD00084985
IUPAC Name:
3-methylsulfanyl-4-oxo-6,7-dihydro-5H-2-benzothiophene-1-carbonitrile
InChI:
InChI=1S/C10H9NOS2/c1-13-10-9-6(8(5-11)14-10)3-2-4-7(9)12/h2-4H2,1H3
InChI Key:
XCQGJLOXOOACNB-UHFFFAOYSA-N
SMILES:
CSc1sc(c2c1C(=O)CCC2)C#N
Properties
Complexity:
296
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.013g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
223.308g/mol
Monoisotopic Mass:
223.013g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
94.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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