4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide

C8H8N2O2S — CID 68722404

IUPAC4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESC[N+]1=Cc2ccccc2S(=O)([O-])=N1
InChIInChI=1S/C8H8N2O2S/c1-10-6-7-4-2-3-5-8(7)13(11,12)9-10/h2-6H,1H3
InChIKeyMDFSJMRKSHNXNE-UHFFFAOYSA-N
MW196.23 g/mol
LogP0.63
Rot. Bonds

About 4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide

4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (PubChem CID 68722404) has the molecular formula C8H8N2O2S and a molecular weight of 196.23 g/mol. Its IUPAC name is 4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.

Molecular Properties

Compound Name4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
PubChem CID68722404
Molecular FormulaC8H8N2O2S
Molecular Weight196.23 g/mol
Exact Mass196.03
IUPAC Name4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide
SMILESC[N+]1=Cc2ccccc2S(=O)([O-])=N1
InChIInChI=1S/C8H8N2O2S/c1-10-6-7-4-2-3-5-8(7)13(11,12)9-10/h2-6H,1H3
InChIKeyMDFSJMRKSHNXNE-UHFFFAOYSA-N
XLogP0.63
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The IUPAC name of 4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide (CID 68722404) is 4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide.
What is the SMILES notation for 4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The canonical SMILES for 4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is C[N+]1=Cc2ccccc2S(=O)([O-])=N1.
What is the InChIKey of 4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
The InChIKey is MDFSJMRKSHNXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2S/c1-10-6-7-4-2-3-5-8(7)13(11,12)9-10/h2-6H,1H3.
What are the key properties of 4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide?
4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide has a molecular weight of 196.23 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-oxido-2λ6-thia-3-aza-4-azoniabicyclo[4.4.0]deca-1(10),2,4,6,8-pentaene 2-oxide is sourced from PubChem (CID 68722404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).