1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one

C13H12N2O3S2 — CID 3778038

IUPAC1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one
SMILESO=C(CSc1cccc[n+]1[O-])CSc1cccc[n+]1[O-]
InChIInChI=1S/C13H12N2O3S2/c16-11(9-19-12-5-1-3-7-14(12)17)10-20-13-6-2-4-8-15(13)18/h1-8H,9-10H2
InChIKeyULPYMVNCCBYWMX-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.41
Rot. Bonds6

About 1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one

1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one (PubChem CID 3778038) has the molecular formula C13H12N2O3S2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one.

Molecular Properties

Compound Name1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one
PubChem CID3778038
Molecular FormulaC13H12N2O3S2
Molecular Weight308.38 g/mol
Exact Mass308.03
IUPAC Name1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one
SMILESO=C(CSc1cccc[n+]1[O-])CSc1cccc[n+]1[O-]
InChIInChI=1S/C13H12N2O3S2/c16-11(9-19-12-5-1-3-7-14(12)17)10-20-13-6-2-4-8-15(13)18/h1-8H,9-10H2
InChIKeyULPYMVNCCBYWMX-UHFFFAOYSA-N
XLogP1.41
TPSA70.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one?
The IUPAC name of 1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one (CID 3778038) is 1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one.
What is the SMILES notation for 1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one?
The canonical SMILES for 1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one is O=C(CSc1cccc[n+]1[O-])CSc1cccc[n+]1[O-].
What is the InChIKey of 1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one?
The InChIKey is ULPYMVNCCBYWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S2/c16-11(9-19-12-5-1-3-7-14(12)17)10-20-13-6-2-4-8-15(13)18/h1-8H,9-10H2.
What are the key properties of 1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one?
1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one has a molecular weight of 308.38 g/mol, XLogP of 1.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(1-oxidopyridin-1-ium-2-yl)sulfanyl]propan-2-one is sourced from PubChem (CID 3778038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).