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87729-13-3 | 1,2,3-Benzotriazin-4(3H)-one, 3-[(methylsulfinyl)methyl]-
CAS No: 87729-13-3 Catalog No: AG004MYU MDL No:
Product Description
Catalog Number:
AG004MYU
Chemical Name:
1,2,3-Benzotriazin-4(3H)-one, 3-[(methylsulfinyl)methyl]-
CAS Number:
87729-13-3
Molecular Formula:
C9H9N3O2S
Molecular Weight:
223.2517
IUPAC Name:
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
InChI:
InChI=1S/C9H9N3O2S/c1-15(14)6-12-9(13)7-4-2-3-5-8(7)10-11-12/h2-5H,6H2,1H3
InChI Key:
SVPKBFUQPLZOGB-UHFFFAOYSA-N
SMILES:
CS(=O)Cn1nnc2c(c1=O)cccc2
Properties
Complexity:
319
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
223.042g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
223.25g/mol
Monoisotopic Mass:
223.042g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
81.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0
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