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25629-56-5 | 4-Isothiazolecarbonitrile, 2,3-dihydro-5-(methylsulfonyl)-3-oxo-
CAS No: 25629-56-5 Catalog No: AG019V9J MDL No:MFCD12197348
Product Description
Catalog Number:
AG019V9J
Chemical Name:
4-Isothiazolecarbonitrile, 2,3-dihydro-5-(methylsulfonyl)-3-oxo-
CAS Number:
25629-56-5
Molecular Formula:
C5H4N2O3S2
Molecular Weight:
204.2269
MDL Number:
MFCD12197348
IUPAC Name:
5-methylsulfonyl-3-oxo-1,2-thiazole-4-carbonitrile
InChI:
InChI=1S/C5H4N2O3S2/c1-12(9,10)5-3(2-6)4(8)7-11-5/h1H3,(H,7,8)
InChI Key:
UDVHLHGFFRDDRE-UHFFFAOYSA-N
SMILES:
N#Cc1c(O)nsc1S(=O)(=O)C
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.966g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
204.218g/mol
Monoisotopic Mass:
203.966g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.8
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