8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide

C9H10N2O3S — CID 87549244

IUPAC8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide
SMILESCOc1ccc2c(c1)C=[N+](C)N=S2(=O)[O-]
InChIInChI=1S/C9H10N2O3S/c1-11-6-7-5-8(14-2)3-4-9(7)15(12,13)10-11/h3-6H,1-2H3
InChIKeyWMOFUICSRFBLIQ-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.64
Rot. Bonds1

About 8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide

8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide (PubChem CID 87549244) has the molecular formula C9H10N2O3S and a molecular weight of 226.26 g/mol. Its IUPAC name is 8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide.

Molecular Properties

Compound Name8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide
PubChem CID87549244
Molecular FormulaC9H10N2O3S
Molecular Weight226.26 g/mol
Exact Mass226.04
IUPAC Name8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide
SMILESCOc1ccc2c(c1)C=[N+](C)N=S2(=O)[O-]
InChIInChI=1S/C9H10N2O3S/c1-11-6-7-5-8(14-2)3-4-9(7)15(12,13)10-11/h3-6H,1-2H3
InChIKeyWMOFUICSRFBLIQ-UHFFFAOYSA-N
XLogP0.64
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide with MolForge

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Related Compounds

1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)ethanone
CID 117121405
3-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)propan-1-amine
CID 117121401
4-methoxy-7λ6-thiabicyclo[4.2.0]octa-1(6),2,4-triene 7,7-dioxide
CID 70427650
sodium 6-methoxy-1,3-benzothiazole-2-carboxylate
CID 23680135
1-(5-methoxy-1,1-dioxo-1-benzothiophen-2-yl)-N-methylpropan-2-amine
CID 117195321
formaldehyde;4-methoxy-1,2-dimethylbenzene
CID 157089381
6,7-dimethoxy-3-(4-methoxyphenyl)-2,1lambda6-benzoxathiine 1,1-dioxide
CID 3119766
S-(2,4-dimethoxyphenyl) ethanethioate
CID 91656983
2-iodo-1-methoxy-4-(4-methoxyphenyl)sulfanylbenzene
CID 91876566
5-methoxy-N-methyl-1,1-dioxo-1,2-benzothiazol-3-imine
CID 156900796
7-methoxy-4-methylidene-2,3-dihydro-1λ6,2,3-benzothiadiazine 1,1-dioxide
CID 91450855
trichloro-(4-methoxyphenyl)silane
CID 13219757

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide?
The IUPAC name of 8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide (CID 87549244) is 8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide.
What is the SMILES notation for 8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide?
The canonical SMILES for 8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide is COc1ccc2c(c1)C=[N+](C)N=S2(=O)[O-].
What is the InChIKey of 8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide?
The InChIKey is WMOFUICSRFBLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3S/c1-11-6-7-5-8(14-2)3-4-9(7)15(12,13)10-11/h3-6H,1-2H3.
What are the key properties of 8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide?
8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide has a molecular weight of 226.26 g/mol, XLogP of 0.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(6),2,4,7,9-pentaene 2-oxide is sourced from PubChem (CID 87549244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).