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

C13H18N2O2S — CID 2413718

IUPACN-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])NC1CCCCC1
InChIInChI=1S/C13H18N2O2S/c16-12(14-11-6-2-1-3-7-11)10-18-13-8-4-5-9-15(13)17/h4-5,8-9,11H,1-3,6-7,10H2,(H,14,16)
InChIKeyGMLXBJTWFNRQAK-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.86
Rot. Bonds4

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

N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (PubChem CID 2413718) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
PubChem CID2413718
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC NameN-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide
SMILESO=C(CSc1cccc[n+]1[O-])NC1CCCCC1
InChIInChI=1S/C13H18N2O2S/c16-12(14-11-6-2-1-3-7-11)10-18-13-8-4-5-9-15(13)17/h4-5,8-9,11H,1-3,6-7,10H2,(H,14,16)
InChIKeyGMLXBJTWFNRQAK-UHFFFAOYSA-N
XLogP1.86
TPSA56.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.86
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-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The IUPAC name of N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (CID 2413718) is N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide.
What is the SMILES notation for N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The canonical SMILES for N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is O=C(CSc1cccc[n+]1[O-])NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
The InChIKey is GMLXBJTWFNRQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-12(14-11-6-2-1-3-7-11)10-18-13-8-4-5-9-15(13)17/h4-5,8-9,11H,1-3,6-7,10H2,(H,14,16).
What are the key properties of N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide?
N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide has a molecular weight of 266.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide is sourced from PubChem (CID 2413718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).