5-phenyl-1-sulfanylimidazole-4-carboxylic acid

C10H8N2O2S — CID 150605008

IUPAC5-phenyl-1-sulfanylimidazole-4-carboxylic acid
SMILESO=C(O)c1ncn(S)c1-c1ccccc1
InChIInChI=1S/C10H8N2O2S/c13-10(14)8-9(12(15)6-11-8)7-4-2-1-3-5-7/h1-6,15H,(H,13,14)
InChIKeyISRMHDBZCATNEX-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.94
Rot. Bonds2

About 5-phenyl-1-sulfanylimidazole-4-carboxylic acid

5-phenyl-1-sulfanylimidazole-4-carboxylic acid (PubChem CID 150605008) has the molecular formula C10H8N2O2S and a molecular weight of 220.25 g/mol. Its IUPAC name is 5-phenyl-1-sulfanylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-phenyl-1-sulfanylimidazole-4-carboxylic acid
PubChem CID150605008
Molecular FormulaC10H8N2O2S
Molecular Weight220.25 g/mol
Exact Mass220.03
IUPAC Name5-phenyl-1-sulfanylimidazole-4-carboxylic acid
SMILESO=C(O)c1ncn(S)c1-c1ccccc1
InChIInChI=1S/C10H8N2O2S/c13-10(14)8-9(12(15)6-11-8)7-4-2-1-3-5-7/h1-6,15H,(H,13,14)
InChIKeyISRMHDBZCATNEX-UHFFFAOYSA-N
XLogP1.94
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1-sulfanylimidazole-4-carboxylic acid?
The IUPAC name of 5-phenyl-1-sulfanylimidazole-4-carboxylic acid (CID 150605008) is 5-phenyl-1-sulfanylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-phenyl-1-sulfanylimidazole-4-carboxylic acid?
The canonical SMILES for 5-phenyl-1-sulfanylimidazole-4-carboxylic acid is O=C(O)c1ncn(S)c1-c1ccccc1.
What is the InChIKey of 5-phenyl-1-sulfanylimidazole-4-carboxylic acid?
The InChIKey is ISRMHDBZCATNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2S/c13-10(14)8-9(12(15)6-11-8)7-4-2-1-3-5-7/h1-6,15H,(H,13,14).
What are the key properties of 5-phenyl-1-sulfanylimidazole-4-carboxylic acid?
5-phenyl-1-sulfanylimidazole-4-carboxylic acid has a molecular weight of 220.25 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1-sulfanylimidazole-4-carboxylic acid is sourced from PubChem (CID 150605008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).