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105734-79-0 | 1,2-Benzisothiazole,3-isocyanato-5-methyl-
CAS No: 105734-79-0 Catalog No: AG0085BQ MDL No:
Product Description
Catalog Number:
AG0085BQ
Chemical Name:
1,2-Benzisothiazole,3-isocyanato-5-methyl-
CAS Number:
105734-79-0
Molecular Formula:
C9H6N2OS
Molecular Weight:
190.2217
IUPAC Name:
3-isocyanato-5-methyl-1,2-benzothiazole
InChI:
InChI=1S/C9H6N2OS/c1-6-2-3-8-7(4-6)9(10-5-12)11-13-8/h2-4H,1H3
InChI Key:
MJGPPXRKKBOYJU-UHFFFAOYSA-N
SMILES:
Cc1cc2c(N=C=O)nsc2cc1
Properties
Complexity:
240
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
190.02g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
190.22g/mol
Monoisotopic Mass:
190.02g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
70.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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