3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one

C9H9N3O2S — CID 71412255

IUPAC3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
SMILESCS(=O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C9H9N3O2S/c1-15(14)6-12-9(13)7-4-2-3-5-8(7)10-11-12/h2-5H,6H2,1H3
InChIKeySVPKBFUQPLZOGB-UHFFFAOYSA-N
MW223.26 g/mol
LogP0.13
Rot. Bonds2

About 3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one

3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one (PubChem CID 71412255) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
PubChem CID71412255
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
SMILESCS(=O)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C9H9N3O2S/c1-15(14)6-12-9(13)7-4-2-3-5-8(7)10-11-12/h2-5H,6H2,1H3
InChIKeySVPKBFUQPLZOGB-UHFFFAOYSA-N
XLogP0.13
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426
3-(3-bromo-2,2-dimethylpropyl)-1,2,3-benzotriazin-4-one
CID 64995063
3-(phenoxymethyl)-1,2,3-benzotriazin-4-one
CID 5300896
3-(2-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 43589290
(4-oxo-1,2,3-benzotriazin-3-yl)methyl propanoate
CID 4524672
3-(4-amino-3,3-dimethylbutyl)-1,2,3-benzotriazin-4-one
CID 65247442
N-ethyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 2714444
3-(9H-fluoren-9-ylmethyl)-1,2,3-benzotriazin-4-one
CID 11723833
N-hydroxy-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide
CID 99984183
3-(piperidin-1-ylmethyl)-1,2,3-benzotriazin-4-one
CID 694457
3-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1,2,3-benzotriazin-4-one
CID 80664135

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one (CID 71412255) is 3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one is CS(=O)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one?
The InChIKey is SVPKBFUQPLZOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-15(14)6-12-9(13)7-4-2-3-5-8(7)10-11-12/h2-5H,6H2,1H3.
What are the key properties of 3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one?
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one has a molecular weight of 223.26 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 71412255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).