N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

C15H22N2O2S — CID 2342281

IUPACN-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])NC1CCCCCCC1
InChIInChI=1S/C15H22N2O2S/c18-14(12-20-15-10-6-7-11-17(15)19)16-13-8-4-2-1-3-5-9-13/h6-7,10-11,13H,1-5,8-9,12H2,(H,16,18)
InChIKeyXEQJWFLXMSVLBA-UHFFFAOYSA-N
MW294.42 g/mol
LogP2.64
Rot. Bonds4

About N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide

N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2342281) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2342281
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC NameN-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])NC1CCCCCCC1
InChIInChI=1S/C15H22N2O2S/c18-14(12-20-15-10-6-7-11-17(15)19)16-13-8-4-2-1-3-5-9-13/h6-7,10-11,13H,1-5,8-9,12H2,(H,16,18)
InChIKeyXEQJWFLXMSVLBA-UHFFFAOYSA-N
XLogP2.64
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2342281) is N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])NC1CCCCCCC1.
What is the InChIKey of N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is XEQJWFLXMSVLBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c18-14(12-20-15-10-6-7-11-17(15)19)16-13-8-4-2-1-3-5-9-13/h6-7,10-11,13H,1-5,8-9,12H2,(H,16,18).
What are the key properties of N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 294.42 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclooctyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2342281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).