1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one

C8H12ClN2OS+ — CID 15165871

IUPAC1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one
SMILESCn1cc[n+](C)c1SCC(=O)CCl
InChIInChI=1S/C8H12ClN2OS/c1-10-3-4-11(2)8(10)13-6-7(12)5-9/h3-4H,5-6H2,1-2H3/q+1
InChIKeyOVFWSEDQPAYGOK-UHFFFAOYSA-N
MW219.72 g/mol
LogP0.75
Rot. Bonds4

About 1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one

1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one (PubChem CID 15165871) has the molecular formula C8H12ClN2OS+ and a molecular weight of 219.72 g/mol. Its IUPAC name is 1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one.

Molecular Properties

Compound Name1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one
PubChem CID15165871
Molecular FormulaC8H12ClN2OS+
Molecular Weight219.72 g/mol
Exact Mass219.04
IUPAC Name1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one
SMILESCn1cc[n+](C)c1SCC(=O)CCl
InChIInChI=1S/C8H12ClN2OS/c1-10-3-4-11(2)8(10)13-6-7(12)5-9/h3-4H,5-6H2,1-2H3/q+1
InChIKeyOVFWSEDQPAYGOK-UHFFFAOYSA-N
XLogP0.75
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.72
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
The IUPAC name of 1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one (CID 15165871) is 1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one.
What is the SMILES notation for 1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
The canonical SMILES for 1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one is Cn1cc[n+](C)c1SCC(=O)CCl.
What is the InChIKey of 1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
The InChIKey is OVFWSEDQPAYGOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN2OS/c1-10-3-4-11(2)8(10)13-6-7(12)5-9/h3-4H,5-6H2,1-2H3/q+1.
What are the key properties of 1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one?
1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one has a molecular weight of 219.72 g/mol, XLogP of 0.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one is sourced from PubChem (CID 15165871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).