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870476-67-8 | 3(2H)-Isothiazolone, 2-[4-(1-oxopropyl)phenyl]-
CAS No: 870476-67-8 Catalog No: AG004NIZ MDL No:
Product Description
Catalog Number:
AG004NIZ
Chemical Name:
3(2H)-Isothiazolone, 2-[4-(1-oxopropyl)phenyl]-
CAS Number:
870476-67-8
Molecular Formula:
C12H11NO2S
Molecular Weight:
233.2862
IUPAC Name:
2-(4-propanoylphenyl)-1,2-thiazol-3-one
InChI:
InChI=1S/C12H11NO2S/c1-2-11(14)9-3-5-10(6-4-9)13-12(15)7-8-16-13/h3-8H,2H2,1H3
InChI Key:
ADSJOGAXDRIAFM-UHFFFAOYSA-N
SMILES:
CCC(=O)c1ccc(cc1)n1sccc1=O
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
233.051g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
233.285g/mol
Monoisotopic Mass:
233.051g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
62.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.8
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