5-sulfanyl-1H-imidazole-2-carboxylic acid

C4H4N2O2S — CID 70391529

IUPAC5-sulfanyl-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(S)[nH]1
InChIInChI=1S/C4H4N2O2S/c7-4(8)3-5-1-2(9)6-3/h1,9H,(H,5,6)(H,7,8)
InChIKeyDUVICKROKHBVHP-UHFFFAOYSA-N
MW144.16 g/mol
LogP0.40
Rot. Bonds1

About 5-sulfanyl-1H-imidazole-2-carboxylic acid

5-sulfanyl-1H-imidazole-2-carboxylic acid (PubChem CID 70391529) has the molecular formula C4H4N2O2S and a molecular weight of 144.16 g/mol. Its IUPAC name is 5-sulfanyl-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-sulfanyl-1H-imidazole-2-carboxylic acid
PubChem CID70391529
Molecular FormulaC4H4N2O2S
Molecular Weight144.16 g/mol
Exact Mass144.00
IUPAC Name5-sulfanyl-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(S)[nH]1
InChIInChI=1S/C4H4N2O2S/c7-4(8)3-5-1-2(9)6-3/h1,9H,(H,5,6)(H,7,8)
InChIKeyDUVICKROKHBVHP-UHFFFAOYSA-N
XLogP0.40
TPSA65.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.16
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-sulfanyl-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-sulfanyl-1H-imidazole-2-carboxylic acid (CID 70391529) is 5-sulfanyl-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-sulfanyl-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-sulfanyl-1H-imidazole-2-carboxylic acid is O=C(O)c1ncc(S)[nH]1.
What is the InChIKey of 5-sulfanyl-1H-imidazole-2-carboxylic acid?
The InChIKey is DUVICKROKHBVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N2O2S/c7-4(8)3-5-1-2(9)6-3/h1,9H,(H,5,6)(H,7,8).
What are the key properties of 5-sulfanyl-1H-imidazole-2-carboxylic acid?
5-sulfanyl-1H-imidazole-2-carboxylic acid has a molecular weight of 144.16 g/mol, XLogP of 0.40, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-sulfanyl-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 70391529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).