5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide

C6H11NO3S — CID 22967053

IUPAC5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide
SMILESC[N+]1([O-])CC2CC1CS2(=O)=O
InChIInChI=1S/C6H11NO3S/c1-7(8)3-6-2-5(7)4-11(6,9)10/h5-6H,2-4H2,1H3
InChIKeyDOPZEQHIECIOHY-UHFFFAOYSA-N
MW177.22 g/mol
LogP-0.50
Rot. Bonds

About 5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide

5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide (PubChem CID 22967053) has the molecular formula C6H11NO3S and a molecular weight of 177.22 g/mol. Its IUPAC name is 5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide.

Molecular Properties

Compound Name5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide
PubChem CID22967053
Molecular FormulaC6H11NO3S
Molecular Weight177.22 g/mol
Exact Mass177.05
IUPAC Name5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide
SMILESC[N+]1([O-])CC2CC1CS2(=O)=O
InChIInChI=1S/C6H11NO3S/c1-7(8)3-6-2-5(7)4-11(6,9)10/h5-6H,2-4H2,1H3
InChIKeyDOPZEQHIECIOHY-UHFFFAOYSA-N
XLogP-0.50
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide?
The IUPAC name of 5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide (CID 22967053) is 5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide.
What is the SMILES notation for 5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide?
The canonical SMILES for 5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide is C[N+]1([O-])CC2CC1CS2(=O)=O.
What is the InChIKey of 5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide?
The InChIKey is DOPZEQHIECIOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO3S/c1-7(8)3-6-2-5(7)4-11(6,9)10/h5-6H,2-4H2,1H3.
What are the key properties of 5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide?
5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide has a molecular weight of 177.22 g/mol, XLogP of -0.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-oxido-2λ6-thia-5-azoniabicyclo[2.2.1]heptane 2,2-dioxide is sourced from PubChem (CID 22967053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).