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104121-72-4 | 1,2-Benzisothiazole,5-isocyanato-3-methoxy-
CAS No: 104121-72-4 Catalog No: AG0084WK MDL No:MFCD24451711
Product Description
Catalog Number:
AG0084WK
Chemical Name:
1,2-Benzisothiazole,5-isocyanato-3-methoxy-
CAS Number:
104121-72-4
Molecular Formula:
C9H6N2O2S
Molecular Weight:
206.2211
MDL Number:
MFCD24451711
IUPAC Name:
5-isocyanato-3-methoxy-1,2-benzothiazole
InChI:
InChI=1S/C9H6N2O2S/c1-13-9-7-4-6(10-5-12)2-3-8(7)14-11-9/h2-4H,1H3
InChI Key:
VFXQBOFFXVPZNA-UHFFFAOYSA-N
SMILES:
COc1nsc2c1cc(cc2)N=C=O
Properties
Complexity:
255
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
206.015g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
206.219g/mol
Monoisotopic Mass:
206.015g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
79.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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