2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid

C7H7F3N2O2S — CID 29063664

IUPAC2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CC(F)(F)F
InChIInChI=1S/C7H7F3N2O2S/c8-7(9,10)4-12-2-1-11-6(12)15-3-5(13)14/h1-2H,3-4H2,(H,13,14)
InChIKeyAAQQTFIIVAWIOP-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.62
Rot. Bonds4

About 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid

2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 29063664) has the molecular formula C7H7F3N2O2S and a molecular weight of 240.21 g/mol. Its IUPAC name is 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID29063664
Molecular FormulaC7H7F3N2O2S
Molecular Weight240.21 g/mol
Exact Mass240.02
IUPAC Name2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CC(F)(F)F
InChIInChI=1S/C7H7F3N2O2S/c8-7(9,10)4-12-2-1-11-6(12)15-3-5(13)14/h1-2H,3-4H2,(H,13,14)
InChIKeyAAQQTFIIVAWIOP-UHFFFAOYSA-N
XLogP1.62
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2,2-dimethylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 61167069
2-[1-(2-methylbutyl)imidazol-2-yl]sulfanylacetic acid
CID 62694795
2-[1-[2-(1-methylpiperidin-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 114516191
2-[1-(3-pyrrolidin-1-ylpropyl)imidazol-2-yl]sulfanylacetic acid
CID 62992165
2-[1-[(1-methylcyclopentyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 63829418
2-[1-(3-phenoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 62380046
2-[1-(2-thiomorpholin-4-ylethyl)imidazol-2-yl]sulfanylacetic acid
CID 114173906
2-[1-(3-ethoxypropyl)imidazol-2-yl]sulfanylacetic acid
CID 29063800
2-[1-(2-ethylhexyl)imidazol-2-yl]sulfanylacetic acid
CID 114004311
2-[1-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-2-yl]sulfanylacetic acid
CID 80688800
2-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 62117001
2-(1-butan-2-ylimidazol-2-yl)sulfanylacetic acid
CID 43148507

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid (CID 29063664) is 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1CC(F)(F)F.
What is the InChIKey of 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is AAQQTFIIVAWIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S/c8-7(9,10)4-12-2-1-11-6(12)15-3-5(13)14/h1-2H,3-4H2,(H,13,14).
What are the key properties of 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 240.21 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 29063664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).