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918107-96-7 | 3(2H)-Isothiazolone, 2-[3-(2-methyl-4-thiazolyl)phenyl]-
CAS No: 918107-96-7 Catalog No: AG006LOB MDL No:
Product Description
Catalog Number:
AG006LOB
Chemical Name:
3(2H)-Isothiazolone, 2-[3-(2-methyl-4-thiazolyl)phenyl]-
CAS Number:
918107-96-7
Molecular Formula:
C13H10N2OS2
Molecular Weight:
274.3613
IUPAC Name:
2-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2-thiazol-3-one
InChI:
InChI=1S/C13H10N2OS2/c1-9-14-12(8-17-9)10-3-2-4-11(7-10)15-13(16)5-6-18-15/h2-8H,1H3
InChI Key:
LRSULAQYORJRHC-UHFFFAOYSA-N
SMILES:
Cc1scc(n1)c1cccc(c1)n1sccc1=O
Properties
Complexity:
361
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
274.023g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
274.356g/mol
Monoisotopic Mass:
274.023g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
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