1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride

C13H16ClN3O2S2 — CID 15165872

IUPAC1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride
SMILESCn1cc[n+](C)c1SCC(=O)CSc1cccc[n+]1[O-].[Cl-]
InChIInChI=1S/C13H16N3O2S2.ClH/c1-14-7-8-15(2)13(14)20-10-11(17)9-19-12-5-3-4-6-16(12)18;/h3-8H,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyWIQQDTVPVPRLQM-UHFFFAOYSA-M
MW345.88 g/mol
LogP-2.06
Rot. Bonds6

About 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride

1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride (PubChem CID 15165872) has the molecular formula C13H16ClN3O2S2 and a molecular weight of 345.88 g/mol. Its IUPAC name is 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride.

Molecular Properties

Compound Name1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride
PubChem CID15165872
Molecular FormulaC13H16ClN3O2S2
Molecular Weight345.88 g/mol
Exact Mass345.04
IUPAC Name1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride
SMILESCn1cc[n+](C)c1SCC(=O)CSc1cccc[n+]1[O-].[Cl-]
InChIInChI=1S/C13H16N3O2S2.ClH/c1-14-7-8-15(2)13(14)20-10-11(17)9-19-12-5-3-4-6-16(12)18;/h3-8H,9-10H2,1-2H3;1H/q+1;/p-1
InChIKeyWIQQDTVPVPRLQM-UHFFFAOYSA-M
XLogP-2.06
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 5-2.06
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-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride?
The IUPAC name of 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride (CID 15165872) is 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride.
What is the SMILES notation for 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride?
The canonical SMILES for 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride is Cn1cc[n+](C)c1SCC(=O)CSc1cccc[n+]1[O-].[Cl-].
What is the InChIKey of 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride?
The InChIKey is WIQQDTVPVPRLQM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16N3O2S2.ClH/c1-14-7-8-15(2)13(14)20-10-11(17)9-19-12-5-3-4-6-16(12)18;/h3-8H,9-10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride?
1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride has a molecular weight of 345.88 g/mol, XLogP of -2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanyl-3-(1-oxidopyridin-1-ium-2-yl)sulfanylpropan-2-one chloride is sourced from PubChem (CID 15165872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).