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99848-09-6 | 1-(2,3-DIHYDRO-2-THIOXO-THIAZOL-4-YL)-ETHANONE
CAS No: 99848-09-6 Catalog No: AG003W16 MDL No:
Product Description
Catalog Number:
AG003W16
Chemical Name:
1-(2,3-DIHYDRO-2-THIOXO-THIAZOL-4-YL)-ETHANONE
CAS Number:
99848-09-6
Molecular Formula:
C5H5NOS2
Molecular Weight:
159.2293
IUPAC Name:
1-(2-sulfanylidene-3H-1,3-thiazol-4-yl)ethanone
InChI:
InChI=1S/C5H5NOS2/c1-3(7)4-2-9-5(8)6-4/h2H,1H3,(H,6,8)
InChI Key:
GICNZNXWCILKJY-UHFFFAOYSA-N
SMILES:
CC(=O)c1csc(=S)[nH]1
Properties
Complexity:
197
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
158.981g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
159.221g/mol
Monoisotopic Mass:
158.981g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
86.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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