1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride

C6H9ClN2OS — CID 19826131

IUPAC1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride
SMILESCC(=O)CS[n+]1cc[nH]c1.[Cl-]
InChIInChI=1S/C6H8N2OS.ClH/c1-6(9)4-10-8-3-2-7-5-8;/h2-3,5H,4H2,1H3;1H
InChIKeyUACQSLLQNQTDIL-UHFFFAOYSA-N
MW192.67 g/mol
LogP-2.61
Rot. Bonds3

About 1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride

1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride (PubChem CID 19826131) has the molecular formula C6H9ClN2OS and a molecular weight of 192.67 g/mol. Its IUPAC name is 1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride.

Molecular Properties

Compound Name1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride
PubChem CID19826131
Molecular FormulaC6H9ClN2OS
Molecular Weight192.67 g/mol
Exact Mass192.01
IUPAC Name1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride
SMILESCC(=O)CS[n+]1cc[nH]c1.[Cl-]
InChIInChI=1S/C6H8N2OS.ClH/c1-6(9)4-10-8-3-2-7-5-8;/h2-3,5H,4H2,1H3;1H
InChIKeyUACQSLLQNQTDIL-UHFFFAOYSA-N
XLogP-2.61
TPSA36.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.67
LogP ≤ 5-2.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride?
The IUPAC name of 1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride (CID 19826131) is 1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride.
What is the SMILES notation for 1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride?
The canonical SMILES for 1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride is CC(=O)CS[n+]1cc[nH]c1.[Cl-].
What is the InChIKey of 1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride?
The InChIKey is UACQSLLQNQTDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS.ClH/c1-6(9)4-10-8-3-2-7-5-8;/h2-3,5H,4H2,1H3;1H.
What are the key properties of 1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride?
1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride has a molecular weight of 192.67 g/mol, XLogP of -2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-imidazol-3-ium-3-ylsulfanyl)propan-2-one chloride is sourced from PubChem (CID 19826131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).