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13950-68-0 | 4-Isothiazolecarbonitrile, 3-phenyl-
CAS No: 13950-68-0 Catalog No: AG001B5G MDL No:MFCD22494955
Product Description
Catalog Number:
AG001B5G
Chemical Name:
4-Isothiazolecarbonitrile, 3-phenyl-
CAS Number:
13950-68-0
Molecular Formula:
C10H6N2S
Molecular Weight:
186.2330
MDL Number:
MFCD22494955
IUPAC Name:
3-phenyl-1,2-thiazole-4-carbonitrile
InChI:
InChI=1S/C10H6N2S/c11-6-9-7-13-12-10(9)8-4-2-1-3-5-8/h1-5,7H
InChI Key:
LKHZZEODTDWANF-UHFFFAOYSA-N
SMILES:
N#Cc1csnc1c1ccccc1
Properties
Complexity:
214
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
186.025g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
186.232g/mol
Monoisotopic Mass:
186.025g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
Literature
| Title | Journal |
|---|---|
| Synthesis and antiviral activity of a new series of 4-isothiazolecarbonitriles. | Bioorganic & medicinal chemistry 19981201 |
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