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91384-86-0 | 2-(methylsulfanyl)-1,3-benzothiazole 3-oxide
CAS No: 91384-86-0 Catalog No: AG006BHG MDL No:
Product Description
Catalog Number:
AG006BHG
Chemical Name:
2-(methylsulfanyl)-1,3-benzothiazole 3-oxide
CAS Number:
91384-86-0
Molecular Formula:
C8H7NOS2
Molecular Weight:
197.2773
IUPAC Name:
2-methylsulfanyl-3-oxido-1,3-benzothiazol-3-ium
InChI:
InChI=1S/C8H7NOS2/c1-11-8-9(10)6-4-2-3-5-7(6)12-8/h2-5H,1H3
InChI Key:
INNWJNJOZUXWCV-UHFFFAOYSA-N
SMILES:
CSc1sc2c([n+]1[O-])cccc2
Properties
Complexity:
167
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
196.997g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
197.27g/mol
Monoisotopic Mass:
196.997g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
79A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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