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

C6H9I3N2OS — CID 138858007

IUPAC1-(1H-imidazol-3-ium-2-ylsulfanyl)propan-2-one triiodide
SMILESCC(=O)CSc1[nH]cc[nH+]1.I[I-]I
InChIInChI=1S/C6H8N2OS.I3/c1-5(9)4-10-6-7-2-3-8-6;1-3-2/h2-3H,4H2,1H3,(H,7,8);/q;-1/p+1
InChIKeySOTNSYCGPQWYCE-UHFFFAOYSA-O
MW537.93 g/mol
LogP-0.71
Rot. Bonds3

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

1-(1H-imidazol-3-ium-2-ylsulfanyl)propan-2-one triiodide (PubChem CID 138858007) has the molecular formula C6H9I3N2OS and a molecular weight of 537.93 g/mol. Its IUPAC name is 1-(1H-imidazol-3-ium-2-ylsulfanyl)propan-2-one triiodide.

Molecular Properties

Compound Name1-(1H-imidazol-3-ium-2-ylsulfanyl)propan-2-one triiodide
PubChem CID138858007
Molecular FormulaC6H9I3N2OS
Molecular Weight537.93 g/mol
Exact Mass537.76
IUPAC Name1-(1H-imidazol-3-ium-2-ylsulfanyl)propan-2-one triiodide
SMILESCC(=O)CSc1[nH]cc[nH+]1.I[I-]I
InChIInChI=1S/C6H8N2OS.I3/c1-5(9)4-10-6-7-2-3-8-6;1-3-2/h2-3H,4H2,1H3,(H,7,8);/q;-1/p+1
InChIKeySOTNSYCGPQWYCE-UHFFFAOYSA-O
XLogP-0.71
TPSA47.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.93
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Px-12
CID 219104
1,3-Dimethyl-2-((2-oxopropyl)thio)imidazolium
CID 196877
N,N-diethyl-2-(1H-imidazol-2-ylsulfanyl)acetamide
CID 71870821
2-[[(2R)-butan-2-yl]disulfanyl]-1H-imidazole
CID 86308851
n-Butyl 2-imidazolyl disulfide
CID 132362
2-[[(2S)-butan-2-yl]disulfanyl]-1H-imidazole
CID 86310815
2-(1H-imidazol-2-ylsulfanyl)ethan-1-ol
CID 18917215
Imidazol-2-ylthiomethyl ketone
CID 18938658
(2-Imidazolylthio)acetamide
CID 21441477
2-Allylsulfanyl-1H-imidazole
CID 55287747
2-Formylmethyl-thioimidazole
CID 57033997
Carboxymethylmercaptoimidazole
CID 68989223

Frequently Asked Questions

What is the IUPAC name of 1-(1H-imidazol-3-ium-2-ylsulfanyl)propan-2-one triiodide?
The IUPAC name of 1-(1H-imidazol-3-ium-2-ylsulfanyl)propan-2-one triiodide (CID 138858007) is 1-(1H-imidazol-3-ium-2-ylsulfanyl)propan-2-one triiodide.
What is the SMILES notation for 1-(1H-imidazol-3-ium-2-ylsulfanyl)propan-2-one triiodide?
The canonical SMILES for 1-(1H-imidazol-3-ium-2-ylsulfanyl)propan-2-one triiodide is CC(=O)CSc1[nH]cc[nH+]1.I[I-]I.
What is the InChIKey of 1-(1H-imidazol-3-ium-2-ylsulfanyl)propan-2-one triiodide?
The InChIKey is SOTNSYCGPQWYCE-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H8N2OS.I3/c1-5(9)4-10-6-7-2-3-8-6;1-3-2/h2-3H,4H2,1H3,(H,7,8);/q;-1/p+1.
What are the key properties of 1-(1H-imidazol-3-ium-2-ylsulfanyl)propan-2-one triiodide?
1-(1H-imidazol-3-ium-2-ylsulfanyl)propan-2-one triiodide has a molecular weight of 537.93 g/mol, XLogP of -0.71, 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-2-ylsulfanyl)propan-2-one triiodide is sourced from PubChem (CID 138858007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).