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80567-67-5 | 4,6-Dimethyl-2(3H)-benzothiazolone
CAS No: 80567-67-5 Catalog No: AG005934 MDL No:
Product Description
Catalog Number:
AG005934
Chemical Name:
4,6-Dimethyl-2(3H)-benzothiazolone
CAS Number:
80567-67-5
Molecular Formula:
C9H9NOS
Molecular Weight:
179.2389
IUPAC Name:
4,6-dimethyl-3H-1,3-benzothiazol-2-one
InChI:
InChI=1S/C9H9NOS/c1-5-3-6(2)8-7(4-5)12-9(11)10-8/h3-4H,1-2H3,(H,10,11)
InChI Key:
LYSKATDZHMEORB-UHFFFAOYSA-N
SMILES:
Cc1cc(C)cc2c1[nH]c(=O)s2
Properties
Complexity:
207
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
179.04g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
179.237g/mol
Monoisotopic Mass:
179.04g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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