1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride

C8H12Cl2N2OS — CID 15165841

IUPAC1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride
SMILESCC(=O)CSc1n(C)c(Cl)c[n+]1C.[Cl-]
InChIInChI=1S/C8H12ClN2OS.ClH/c1-6(12)5-13-8-10(2)4-7(9)11(8)3;/h4H,5H2,1-3H3;1H/q+1;/p-1
InChIKeyWCMIFLNEPZAXTL-UHFFFAOYSA-M
MW255.17 g/mol
LogP-1.81
Rot. Bonds3

About 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride

1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride (PubChem CID 15165841) has the molecular formula C8H12Cl2N2OS and a molecular weight of 255.17 g/mol. Its IUPAC name is 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride.

Molecular Properties

Compound Name1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride
PubChem CID15165841
Molecular FormulaC8H12Cl2N2OS
Molecular Weight255.17 g/mol
Exact Mass254.00
IUPAC Name1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride
SMILESCC(=O)CSc1n(C)c(Cl)c[n+]1C.[Cl-]
InChIInChI=1S/C8H12ClN2OS.ClH/c1-6(12)5-13-8-10(2)4-7(9)11(8)3;/h4H,5H2,1-3H3;1H/q+1;/p-1
InChIKeyWCMIFLNEPZAXTL-UHFFFAOYSA-M
XLogP-1.81
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.17
LogP ≤ 5-1.81
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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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride?
The IUPAC name of 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride (CID 15165841) is 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride.
What is the SMILES notation for 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride?
The canonical SMILES for 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride is CC(=O)CSc1n(C)c(Cl)c[n+]1C.[Cl-].
What is the InChIKey of 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride?
The InChIKey is WCMIFLNEPZAXTL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12ClN2OS.ClH/c1-6(12)5-13-8-10(2)4-7(9)11(8)3;/h4H,5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride?
1-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride has a molecular weight of 255.17 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-(4-chloro-1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride is sourced from PubChem (CID 15165841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).