2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid

C13H20N2O2S — CID 81337223

IUPAC2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCC2CCCC2)c(SCC(=O)O)n1
InChIInChI=1S/C13H20N2O2S/c1-10-8-15(7-6-11-4-2-3-5-11)13(14-10)18-9-12(16)17/h8,11H,2-7,9H2,1H3,(H,16,17)
InChIKeyFOCWUSNAWOLKQF-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.95
Rot. Bonds6

About 2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid

2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid (PubChem CID 81337223) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
PubChem CID81337223
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCC2CCCC2)c(SCC(=O)O)n1
InChIInChI=1S/C13H20N2O2S/c1-10-8-15(7-6-11-4-2-3-5-11)13(14-10)18-9-12(16)17/h8,11H,2-7,9H2,1H3,(H,16,17)
InChIKeyFOCWUSNAWOLKQF-UHFFFAOYSA-N
XLogP2.95
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid (CID 81337223) is 2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid is Cc1cn(CCC2CCCC2)c(SCC(=O)O)n1.
What is the InChIKey of 2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
The InChIKey is FOCWUSNAWOLKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10-8-15(7-6-11-4-2-3-5-11)13(14-10)18-9-12(16)17/h8,11H,2-7,9H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid?
2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid has a molecular weight of 268.38 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyclopentylethyl)-4-methylimidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).