3-(thietan-3-yl)imidazole-4-carboxylic acid

C7H8N2O2S — CID 84732653

IUPAC3-(thietan-3-yl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1C1CSC1
InChIInChI=1S/C7H8N2O2S/c10-7(11)6-1-8-4-9(6)5-2-12-3-5/h1,4-5H,2-3H2,(H,10,11)
InChIKeyCQGOCDBEJXDHDW-UHFFFAOYSA-N
MW184.22 g/mol
LogP0.87
Rot. Bonds2

About 3-(thietan-3-yl)imidazole-4-carboxylic acid

3-(thietan-3-yl)imidazole-4-carboxylic acid (PubChem CID 84732653) has the molecular formula C7H8N2O2S and a molecular weight of 184.22 g/mol. Its IUPAC name is 3-(thietan-3-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(thietan-3-yl)imidazole-4-carboxylic acid
PubChem CID84732653
Molecular FormulaC7H8N2O2S
Molecular Weight184.22 g/mol
Exact Mass184.03
IUPAC Name3-(thietan-3-yl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cncn1C1CSC1
InChIInChI=1S/C7H8N2O2S/c10-7(11)6-1-8-4-9(6)5-2-12-3-5/h1,4-5H,2-3H2,(H,10,11)
InChIKeyCQGOCDBEJXDHDW-UHFFFAOYSA-N
XLogP0.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.22
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentylimidazole-4-carboxylic acid
CID 83875408
3-(oxetan-3-yl)imidazole-4-carboxylic acid
CID 84731727
3-(oxan-4-yl)imidazole-4-carboxylic acid
CID 83679108
3-[(1S)-2,3-dihydro-1H-inden-1-yl]imidazole-4-carboxylic acid
CID 129410334
4-(3-cyclopropylimidazol-4-yl)-2-methyl-4-oxobutanoic acid
CID 66161909
methyl 3-cyclohexylimidazole-4-carboxylate
CID 14497626
3-(2,2-dimethyl-4-oxo-1,3-dihydronaphthalen-1-yl)imidazole-4-carboxylic acid
CID 19794109
3-(3,3-dibromo-2,2-dimethyl-1H-inden-1-yl)imidazole-4-carboxylic acid
CID 19794088
3-(5-chloro-3-pyridinyl)imidazole-4-carboxylic acid
CID 174687445
3-(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)imidazole-4-carboxylic acid
CID 19794098
2-(3-cyclopropylimidazol-4-yl)-2-pyrrolidin-1-ylacetic acid
CID 66141668
3-propylimidazole-4-carboxylic acid
CID 45082087

Frequently Asked Questions

What is the IUPAC name of 3-(thietan-3-yl)imidazole-4-carboxylic acid?
The IUPAC name of 3-(thietan-3-yl)imidazole-4-carboxylic acid (CID 84732653) is 3-(thietan-3-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(thietan-3-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-(thietan-3-yl)imidazole-4-carboxylic acid is O=C(O)c1cncn1C1CSC1.
What is the InChIKey of 3-(thietan-3-yl)imidazole-4-carboxylic acid?
The InChIKey is CQGOCDBEJXDHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O2S/c10-7(11)6-1-8-4-9(6)5-2-12-3-5/h1,4-5H,2-3H2,(H,10,11).
What are the key properties of 3-(thietan-3-yl)imidazole-4-carboxylic acid?
3-(thietan-3-yl)imidazole-4-carboxylic acid has a molecular weight of 184.22 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thietan-3-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 84732653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).