1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride

C13H23ClN2OS — CID 88517591

IUPAC1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride
SMILESCCCCC(=O)CSc1n(C)c(C)c(C)[n+]1C.[Cl-]
InChIInChI=1S/C13H23N2OS.ClH/c1-6-7-8-12(16)9-17-13-14(4)10(2)11(3)15(13)5;/h6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyPVPPVIMYWAITFH-UHFFFAOYSA-M
MW290.86 g/mol
LogP-0.68
Rot. Bonds6

About 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride

1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride (PubChem CID 88517591) has the molecular formula C13H23ClN2OS and a molecular weight of 290.86 g/mol. Its IUPAC name is 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride.

Molecular Properties

Compound Name1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride
PubChem CID88517591
Molecular FormulaC13H23ClN2OS
Molecular Weight290.86 g/mol
Exact Mass290.12
IUPAC Name1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride
SMILESCCCCC(=O)CSc1n(C)c(C)c(C)[n+]1C.[Cl-]
InChIInChI=1S/C13H23N2OS.ClH/c1-6-7-8-12(16)9-17-13-14(4)10(2)11(3)15(13)5;/h6-9H2,1-5H3;1H/q+1;/p-1
InChIKeyPVPPVIMYWAITFH-UHFFFAOYSA-M
XLogP-0.68
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.86
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride?
The IUPAC name of 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride (CID 88517591) is 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride.
What is the SMILES notation for 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride?
The canonical SMILES for 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride is CCCCC(=O)CSc1n(C)c(C)c(C)[n+]1C.[Cl-].
What is the InChIKey of 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride?
The InChIKey is PVPPVIMYWAITFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H23N2OS.ClH/c1-6-7-8-12(16)9-17-13-14(4)10(2)11(3)15(13)5;/h6-9H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride?
1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride has a molecular weight of 290.86 g/mol, XLogP of -0.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylhexan-2-one chloride is sourced from PubChem (CID 88517591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).