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91384-87-1 | 2-[(methoxymethyl)sulfanyl]-1,3-benzothiazole 3-oxide
CAS No: 91384-87-1 Catalog No: AG006BHF MDL No:
Product Description
Catalog Number:
AG006BHF
Chemical Name:
2-[(methoxymethyl)sulfanyl]-1,3-benzothiazole 3-oxide
CAS Number:
91384-87-1
Molecular Formula:
C9H9NO2S2
Molecular Weight:
227.3033
IUPAC Name:
2-(methoxymethylsulfanyl)-3-oxido-1,3-benzothiazol-3-ium
InChI:
InChI=1S/C9H9NO2S2/c1-12-6-13-9-10(11)7-4-2-3-5-8(7)14-9/h2-5H,6H2,1H3
InChI Key:
LGVPCXSTXFRLIP-UHFFFAOYSA-N
SMILES:
COCSc1sc2c([n+]1[O-])cccc2
Properties
Complexity:
194
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
227.007g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
227.296g/mol
Monoisotopic Mass:
227.007g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
88.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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