1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid

C9H12N2O2S — CID 130481827

IUPAC1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCS2)cn1
InChIInChI=1S/C9H12N2O2S/c12-9(13)8-5-11(6-10-8)4-7-2-1-3-14-7/h5-7H,1-4H2,(H,12,13)
InChIKeyBRVUPXSWDIAQMT-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.48
Rot. Bonds3

About 1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid

1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid (PubChem CID 130481827) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid
PubChem CID130481827
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CC2CCCS2)cn1
InChIInChI=1S/C9H12N2O2S/c12-9(13)8-5-11(6-10-8)4-7-2-1-3-14-7/h5-7H,1-4H2,(H,12,13)
InChIKeyBRVUPXSWDIAQMT-UHFFFAOYSA-N
XLogP1.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid (CID 130481827) is 1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid is O=C(O)c1cn(CC2CCCS2)cn1.
What is the InChIKey of 1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid?
The InChIKey is BRVUPXSWDIAQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c12-9(13)8-5-11(6-10-8)4-7-2-1-3-14-7/h5-7H,1-4H2,(H,12,13).
What are the key properties of 1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid?
1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid has a molecular weight of 212.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiolan-2-ylmethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 130481827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).