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13950-66-8 | 4-Isothiazolecarbonitrile, 3,5-dimethyl-
CAS No: 13950-66-8 Catalog No: AG001B5H MDL No:MFCD28954069
Product Description
Catalog Number:
AG001B5H
Chemical Name:
4-Isothiazolecarbonitrile, 3,5-dimethyl-
CAS Number:
13950-66-8
Molecular Formula:
C6H6N2S
Molecular Weight:
138.1902
MDL Number:
MFCD28954069
IUPAC Name:
3,5-dimethyl-1,2-thiazole-4-carbonitrile
InChI:
InChI=1S/C6H6N2S/c1-4-6(3-7)5(2)9-8-4/h1-2H3
InChI Key:
QOZDOEBUNQWUKA-UHFFFAOYSA-N
SMILES:
N#Cc1c(C)nsc1C
Properties
Complexity:
148
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
138.025g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
138.188g/mol
Monoisotopic Mass:
138.025g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| Synthesis and antiviral activity of a new series of 4-isothiazolecarbonitriles. | Bioorganic & medicinal chemistry 19981201 |
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