5-(thian-4-yl)-1H-imidazole-2-carboxylic acid

C9H12N2O2S — CID 115027951

IUPAC5-(thian-4-yl)-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(C2CCSCC2)[nH]1
InChIInChI=1S/C9H12N2O2S/c12-9(13)8-10-5-7(11-8)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKeySBUXWJVSOSPZNG-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.72
Rot. Bonds2

About 5-(thian-4-yl)-1H-imidazole-2-carboxylic acid

5-(thian-4-yl)-1H-imidazole-2-carboxylic acid (PubChem CID 115027951) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-(thian-4-yl)-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-(thian-4-yl)-1H-imidazole-2-carboxylic acid
PubChem CID115027951
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name5-(thian-4-yl)-1H-imidazole-2-carboxylic acid
SMILESO=C(O)c1ncc(C2CCSCC2)[nH]1
InChIInChI=1S/C9H12N2O2S/c12-9(13)8-10-5-7(11-8)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,10,11)(H,12,13)
InChIKeySBUXWJVSOSPZNG-UHFFFAOYSA-N
XLogP1.72
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(thian-4-yl)-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-(thian-4-yl)-1H-imidazole-2-carboxylic acid (CID 115027951) is 5-(thian-4-yl)-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-(thian-4-yl)-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-(thian-4-yl)-1H-imidazole-2-carboxylic acid is O=C(O)c1ncc(C2CCSCC2)[nH]1.
What is the InChIKey of 5-(thian-4-yl)-1H-imidazole-2-carboxylic acid?
The InChIKey is SBUXWJVSOSPZNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-9(13)8-10-5-7(11-8)6-1-3-14-4-2-6/h5-6H,1-4H2,(H,10,11)(H,12,13).
What are the key properties of 5-(thian-4-yl)-1H-imidazole-2-carboxylic acid?
5-(thian-4-yl)-1H-imidazole-2-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(thian-4-yl)-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 115027951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).