9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide

C13H26NO2S+ — CID 138006218

IUPAC9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide
SMILESCC(C)C1(C)CC[N+]2(CC1)CCS(=O)(=O)CC2
InChIInChI=1S/C13H26NO2S/c1-12(2)13(3)4-6-14(7-5-13)8-10-17(15,16)11-9-14/h12H,4-11H2,1-3H3/q+1
InChIKeyHBMRHQUZPDRUIE-UHFFFAOYSA-N
MW260.42 g/mol
LogP1.69
Rot. Bonds1

About 9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide

9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide (PubChem CID 138006218) has the molecular formula C13H26NO2S+ and a molecular weight of 260.42 g/mol. Its IUPAC name is 9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide.

Molecular Properties

Compound Name9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide
PubChem CID138006218
Molecular FormulaC13H26NO2S+
Molecular Weight260.42 g/mol
Exact Mass260.17
IUPAC Name9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide
SMILESCC(C)C1(C)CC[N+]2(CC1)CCS(=O)(=O)CC2
InChIInChI=1S/C13H26NO2S/c1-12(2)13(3)4-6-14(7-5-13)8-10-17(15,16)11-9-14/h12H,4-11H2,1-3H3/q+1
InChIKeyHBMRHQUZPDRUIE-UHFFFAOYSA-N
XLogP1.69
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1,1-dioxothian-4-ol
CID 58387715
7-methyl-7-propan-2-ylspiro[3.5]nonane
CID 142824876
(3-fluoro-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride
CID 138046081
4-methyl-1,1-dioxo-N-propan-2-ylthian-4-amine
CID 146946507
1,4-dimethyl-4-propan-2-ylpiperidine;ethane
CID 142456453
4-methyl-1,1-dioxothian-4-amine
CID 58641892
(2,3-dimethyl-8,8-dioxo-8λ6-thia-5-azoniaspiro[4.5]decan-3-yl)methanol chloride
CID 138007946
(3R)-3-methyl-1,1-dioxothiolan-3-ol
CID 95023797
1,4-dimethyl-4-propan-2-ylazepane
CID 91322463
(1'S,5'R)-6'-bromospiro[1,4-thiazinan-4-ium-4,3'-3-azoniabicyclo[3.1.0]hexane] 1,1-dioxide
CID 138007949
4-(1-aminoethyl)-1,1-dioxothian-4-ol
CID 105447453
N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine
CID 115896671

Frequently Asked Questions

What is the IUPAC name of 9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide?
The IUPAC name of 9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide (CID 138006218) is 9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide.
What is the SMILES notation for 9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide?
The canonical SMILES for 9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide is CC(C)C1(C)CC[N+]2(CC1)CCS(=O)(=O)CC2.
What is the InChIKey of 9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide?
The InChIKey is HBMRHQUZPDRUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO2S/c1-12(2)13(3)4-6-14(7-5-13)8-10-17(15,16)11-9-14/h12H,4-11H2,1-3H3/q+1.
What are the key properties of 9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide?
9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide has a molecular weight of 260.42 g/mol, XLogP of 1.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-9-propan-2-yl-3λ6-thia-6-azoniaspiro[5.5]undecane 3,3-dioxide is sourced from PubChem (CID 138006218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).