2H-Imidazole-4-octanoic acid, 5-octyl-2-thioxo-

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Basic information

CAS: 144850-34-0
Standard SMILES: CCCCCCCCC1=NC(=S)N=C1CCCCCCCC(=O)O
InChIKey: UQPRREXQVFENGF-UHFFFAOYSA-N
Molecular formula: C19H32N2O2S
Average molar mass: 352.5 g/mol
Monoisotopic mass: 352.21844944

Names & identifiers

Preferred name: 2H-Imidazole-4-octanoic acid, 5-octyl-2-thioxo-
IUPAC: 8-(5-octyl-2-sulfanylideneimidazol-4-yl)octanoic acid

Names & synonyms

144850-34-05-Octyl-2-thioxo-2H-imidazole-4-octanoic acid2H-Imidazole-4-octanoic acid, 5-octyl-2-thioxo-DTXSID30162822RefChem:268649DTXCID60853138-(5-Octyl-2-thioxo-2H-imidazol-4-yl)octanoic acid8-(5-Octyl-2-sulfanylidene-2H-imidazol-4-yl)octanoic acid

Database identifiers

CAS: 144850-34-0
PubChem CID: 3072841
DTXSID: DTXSID30162822

Properties

Computed structural properties

XLogP: 5.5
Topological polar surface area: 94.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 15
Heavy atoms: 24
Formal charge: 0
Complexity: 458

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Compound notes

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