2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid

C8H9F3N2O2S — CID 81337034

IUPAC2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CC(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c1-5-2-12-7(16-3-6(14)15)13(5)4-8(9,10)11/h2H,3-4H2,1H3,(H,14,15)
InChIKeyKMTPXGXHDUTACP-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.93
Rot. Bonds4

About 2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid

2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337034) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81337034
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CC(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c1-5-2-12-7(16-3-6(14)15)13(5)4-8(9,10)11/h2H,3-4H2,1H3,(H,14,15)
InChIKeyKMTPXGXHDUTACP-UHFFFAOYSA-N
XLogP1.93
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid (CID 81337034) is 2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1CC(F)(F)F.
What is the InChIKey of 2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is KMTPXGXHDUTACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-5-2-12-7(16-3-6(14)15)13(5)4-8(9,10)11/h2H,3-4H2,1H3,(H,14,15).
What are the key properties of 2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 254.23 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).