2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid

C10H13F3N2O2S — CID 81337182

IUPAC2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CCC(F)(F)F
InChIInChI=1S/C10H13F3N2O2S/c1-2-7-5-14-9(18-6-8(16)17)15(7)4-3-10(11,12)13/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyUQBJOSFLXGPULD-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.57
Rot. Bonds6

About 2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid

2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337182) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81337182
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCCc1cnc(SCC(=O)O)n1CCC(F)(F)F
InChIInChI=1S/C10H13F3N2O2S/c1-2-7-5-14-9(18-6-8(16)17)15(7)4-3-10(11,12)13/h5H,2-4,6H2,1H3,(H,16,17)
InChIKeyUQBJOSFLXGPULD-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid (CID 81337182) is 2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid is CCc1cnc(SCC(=O)O)n1CCC(F)(F)F.
What is the InChIKey of 2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is UQBJOSFLXGPULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-2-7-5-14-9(18-6-8(16)17)15(7)4-3-10(11,12)13/h5H,2-4,6H2,1H3,(H,16,17).
What are the key properties of 2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 282.29 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).