3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane

C12H24NOS+ — CID 90941106

IUPAC3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane
SMILESCCOCC1CC2CCCC(C1)[N+]2(C)S
InChIInChI=1S/C12H24NOS/c1-3-14-9-10-7-11-5-4-6-12(8-10)13(11,2)15/h10-12,15H,3-9H2,1-2H3/q+1
InChIKeyMPFNSFXNCAALDJ-UHFFFAOYSA-N
MW230.40 g/mol
LogP2.65
Rot. Bonds3

About 3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane

3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane (PubChem CID 90941106) has the molecular formula C12H24NOS+ and a molecular weight of 230.40 g/mol. Its IUPAC name is 3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane
PubChem CID90941106
Molecular FormulaC12H24NOS+
Molecular Weight230.40 g/mol
Exact Mass230.16
IUPAC Name3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane
SMILESCCOCC1CC2CCCC(C1)[N+]2(C)S
InChIInChI=1S/C12H24NOS/c1-3-14-9-10-7-11-5-4-6-12(8-10)13(11,2)15/h10-12,15H,3-9H2,1-2H3/q+1
InChIKeyMPFNSFXNCAALDJ-UHFFFAOYSA-N
XLogP2.65
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane?
The IUPAC name of 3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane (CID 90941106) is 3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane.
What is the SMILES notation for 3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane?
The canonical SMILES for 3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane is CCOCC1CC2CCCC(C1)[N+]2(C)S.
What is the InChIKey of 3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane?
The InChIKey is MPFNSFXNCAALDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NOS/c1-3-14-9-10-7-11-5-4-6-12(8-10)13(11,2)15/h10-12,15H,3-9H2,1-2H3/q+1.
What are the key properties of 3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane?
3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane has a molecular weight of 230.40 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-9-methyl-9-sulfanyl-9-azoniabicyclo[3.3.1]nonane is sourced from PubChem (CID 90941106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).