1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one

C9H15N2OS+ — CID 15165929

IUPAC1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1n(C)c(C)c[n+]1C
InChIInChI=1S/C9H15N2OS/c1-7-5-10(3)9(11(7)4)13-6-8(2)12/h5H,6H2,1-4H3/q+1
InChIKeySMPAOBUSKATCNG-UHFFFAOYSA-N
MW199.30 g/mol
LogP0.84
Rot. Bonds3

About 1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one

1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one (PubChem CID 15165929) has the molecular formula C9H15N2OS+ and a molecular weight of 199.30 g/mol. Its IUPAC name is 1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one
PubChem CID15165929
Molecular FormulaC9H15N2OS+
Molecular Weight199.30 g/mol
Exact Mass199.09
IUPAC Name1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one
SMILESCC(=O)CSc1n(C)c(C)c[n+]1C
InChIInChI=1S/C9H15N2OS/c1-7-5-10(3)9(11(7)4)13-6-8(2)12/h5H,6H2,1-4H3/q+1
InChIKeySMPAOBUSKATCNG-UHFFFAOYSA-N
XLogP0.84
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.30
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-2-[(2-oxopropyl)sulfanyl]-1H-imidazol-3-ium chloride
CID 196876
1,3,4,5-Tetramethyl-2-((2-oxopropyl)thio)imidazolium
CID 131718
1,3-Dimethyl-2-((2-oxopropyl)thio)imidazolium
CID 196877
5-Methyl-3-(1-methylimidazol-2-yl)sulfanyl-1,4-thiazin-2-one
CID 85594980
2-(4,4-Difluorobut-3-enylsulfanyl)-1,5-dimethylimidazole
CID 21850505
2-(4,4-Difluorobut-3-enylsulfanyl)-1,4-dimethylimidazole
CID 21850514
Trifluoromethanesulfonate;1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one
CID 22158418
(E)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
CID 150430951
(Z)-N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
CID 150430952
(Z)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
CID 151607385
(E)-N-methoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
CID 151607386
N-ethoxy-1-[3-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)imidazol-4-yl]methanimine
CID 155226718

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
The IUPAC name of 1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one (CID 15165929) is 1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one.
What is the SMILES notation for 1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
The canonical SMILES for 1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one is CC(=O)CSc1n(C)c(C)c[n+]1C.
What is the InChIKey of 1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
The InChIKey is SMPAOBUSKATCNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2OS/c1-7-5-10(3)9(11(7)4)13-6-8(2)12/h5H,6H2,1-4H3/q+1.
What are the key properties of 1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one has a molecular weight of 199.30 g/mol, XLogP of 0.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4-trimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one is sourced from PubChem (CID 15165929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).