2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid

C5H6N2O2S — CID 117187458

IUPAC2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CS)[nH]1
InChIInChI=1S/C5H6N2O2S/c8-5(9)3-1-6-4(2-10)7-3/h1,10H,2H2,(H,6,7)(H,8,9)
InChIKeyHMJSPWIJTHYFDC-UHFFFAOYSA-N
MW158.18 g/mol
LogP0.54
Rot. Bonds2

About 2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid

2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid (PubChem CID 117187458) has the molecular formula C5H6N2O2S and a molecular weight of 158.18 g/mol. Its IUPAC name is 2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid
PubChem CID117187458
Molecular FormulaC5H6N2O2S
Molecular Weight158.18 g/mol
Exact Mass158.01
IUPAC Name2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid
SMILESO=C(O)c1cnc(CS)[nH]1
InChIInChI=1S/C5H6N2O2S/c8-5(9)3-1-6-4(2-10)7-3/h1,10H,2H2,(H,6,7)(H,8,9)
InChIKeyHMJSPWIJTHYFDC-UHFFFAOYSA-N
XLogP0.54
TPSA65.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 50.54
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 2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid (CID 117187458) is 2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid is O=C(O)c1cnc(CS)[nH]1.
What is the InChIKey of 2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid?
The InChIKey is HMJSPWIJTHYFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O2S/c8-5(9)3-1-6-4(2-10)7-3/h1,10H,2H2,(H,6,7)(H,8,9).
What are the key properties of 2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid?
2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid has a molecular weight of 158.18 g/mol, XLogP of 0.54, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(sulfanylmethyl)-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 117187458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).