1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

C13H18N2O2S — CID 2342507

IUPAC1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])N1CCCCCC1
InChIInChI=1S/C13H18N2O2S/c16-12(14-8-4-1-2-5-9-14)11-18-13-7-3-6-10-15(13)17/h3,6-7,10H,1-2,4-5,8-9,11H2
InChIKeyKLSFKCUCRXDSSA-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.81
Rot. Bonds3

About 1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone

1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (PubChem CID 2342507) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
PubChem CID2342507
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
SMILESO=C(CSc1cccc[n+]1[O-])N1CCCCCC1
InChIInChI=1S/C13H18N2O2S/c16-12(14-8-4-1-2-5-9-14)11-18-13-7-3-6-10-15(13)17/h3,6-7,10H,1-2,4-5,8-9,11H2
InChIKeyKLSFKCUCRXDSSA-UHFFFAOYSA-N
XLogP1.81
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.81
H-Bond Donors ≤ 50
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 1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone (CID 2342507) is 1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is O=C(CSc1cccc[n+]1[O-])N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
The InChIKey is KLSFKCUCRXDSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c16-12(14-8-4-1-2-5-9-14)11-18-13-7-3-6-10-15(13)17/h3,6-7,10H,1-2,4-5,8-9,11H2.
What are the key properties of 1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone?
1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone has a molecular weight of 266.37 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 2342507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).