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13950-63-5 | 4-Isothiazolecarbonitrile, 5-methyl-3-phenyl-
CAS No: 13950-63-5 Catalog No: AG001B5I MDL No:
Product Description
Catalog Number:
AG001B5I
Chemical Name:
4-Isothiazolecarbonitrile, 5-methyl-3-phenyl-
CAS Number:
13950-63-5
Molecular Formula:
C11H8N2S
Molecular Weight:
200.2596
IUPAC Name:
5-methyl-3-phenyl-1,2-thiazole-4-carbonitrile
InChI:
InChI=1S/C11H8N2S/c1-8-10(7-12)11(13-14-8)9-5-3-2-4-6-9/h2-6H,1H3
InChI Key:
YTFPCDXTBRASGJ-UHFFFAOYSA-N
SMILES:
N#Cc1c(C)snc1c1ccccc1
Properties
Complexity:
239
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
200.041g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
200.259g/mol
Monoisotopic Mass:
200.041g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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