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23031-80-3 | 1-(3-METHYL-ISOTHIAZOL-4-YL)-ETHANONE
CAS No: 23031-80-3 Catalog No: AG01DW92 MDL No:MFCD12131119
Product Description
Catalog Number:
AG01DW92
Chemical Name:
1-(3-METHYL-ISOTHIAZOL-4-YL)-ETHANONE
CAS Number:
23031-80-3
Molecular Formula:
C6H7NOS
Molecular Weight:
141.1909
MDL Number:
MFCD12131119
IUPAC Name:
1-(3-methyl-1,2-thiazol-4-yl)ethanone
InChI:
InChI=1S/C6H7NOS/c1-4-6(5(2)8)3-9-7-4/h3H,1-2H3
InChI Key:
FDTUVMVXHAPFDJ-UHFFFAOYSA-N
SMILES:
CC(=O)c1csnc1C
Properties
Complexity:
126
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
141.025g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
141.188g/mol
Monoisotopic Mass:
141.025g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
58.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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