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

C10H17ClN2OS — CID 11776807

IUPAC1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride
SMILESCC(=O)CSc1n(C)c(C)c(C)[n+]1C.[Cl-]
InChIInChI=1S/C10H17N2OS.ClH/c1-7(13)6-14-10-11(4)8(2)9(3)12(10)5;/h6H2,1-5H3;1H/q+1;/p-1
InChIKeyYWTXHMSMJQIXSG-UHFFFAOYSA-M
MW248.78 g/mol
LogP-1.85
Rot. Bonds3

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

1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride (PubChem CID 11776807) has the molecular formula C10H17ClN2OS and a molecular weight of 248.78 g/mol. Its IUPAC name is 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride.

Molecular Properties

Compound Name1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride
PubChem CID11776807
Molecular FormulaC10H17ClN2OS
Molecular Weight248.78 g/mol
Exact Mass248.08
IUPAC Name1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride
SMILESCC(=O)CSc1n(C)c(C)c(C)[n+]1C.[Cl-]
InChIInChI=1S/C10H17N2OS.ClH/c1-7(13)6-14-10-11(4)8(2)9(3)12(10)5;/h6H2,1-5H3;1H/q+1;/p-1
InChIKeyYWTXHMSMJQIXSG-UHFFFAOYSA-M
XLogP-1.85
TPSA25.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.78
LogP ≤ 5-1.85
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-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride?
The IUPAC name of 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride (CID 11776807) is 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride.
What is the SMILES notation for 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride?
The canonical SMILES for 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride is CC(=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)sulfanylpropan-2-one chloride?
The InChIKey is YWTXHMSMJQIXSG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17N2OS.ClH/c1-7(13)6-14-10-11(4)8(2)9(3)12(10)5;/h6H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride?
1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride has a molecular weight of 248.78 g/mol, XLogP of -1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5-tetramethylimidazol-1-ium-2-yl)sulfanylpropan-2-one chloride is sourced from PubChem (CID 11776807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).