10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide

C10H18NO2S+ — CID 138007967

IUPAC10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide
SMILESCC1=CCC[N+]2(CCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H18NO2S/c1-10-3-2-4-11(9-10)5-7-14(12,13)8-6-11/h3H,2,4-9H2,1H3/q+1
InChIKeyJYWZABRGMPFTQL-UHFFFAOYSA-N
MW216.33 g/mol
LogP0.58
Rot. Bonds

About 10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide

10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide (PubChem CID 138007967) has the molecular formula C10H18NO2S+ and a molecular weight of 216.33 g/mol. Its IUPAC name is 10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide.

Molecular Properties

Compound Name10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide
PubChem CID138007967
Molecular FormulaC10H18NO2S+
Molecular Weight216.33 g/mol
Exact Mass216.11
IUPAC Name10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide
SMILESCC1=CCC[N+]2(CCS(=O)(=O)CC2)C1
InChIInChI=1S/C10H18NO2S/c1-10-3-2-4-11(9-10)5-7-14(12,13)8-6-11/h3H,2,4-9H2,1H3/q+1
InChIKeyJYWZABRGMPFTQL-UHFFFAOYSA-N
XLogP0.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide?
The IUPAC name of 10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide (CID 138007967) is 10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide.
What is the SMILES notation for 10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide?
The canonical SMILES for 10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide is CC1=CCC[N+]2(CCS(=O)(=O)CC2)C1.
What is the InChIKey of 10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide?
The InChIKey is JYWZABRGMPFTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18NO2S/c1-10-3-2-4-11(9-10)5-7-14(12,13)8-6-11/h3H,2,4-9H2,1H3/q+1.
What are the key properties of 10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide?
10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide has a molecular weight of 216.33 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-3λ6-thia-6-azoniaspiro[5.5]undec-9-ene 3,3-dioxide is sourced from PubChem (CID 138007967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).