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

C10H13F3N2O3S — CID 81342832

IUPAC2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CCOCC(F)(F)F
InChIInChI=1S/C10H13F3N2O3S/c1-7-4-14-9(19-5-8(16)17)15(7)2-3-18-6-10(11,12)13/h4H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyIAKXXXXZCIZSPO-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.95
Rot. Bonds7

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

2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 81342832) has the molecular formula C10H13F3N2O3S and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID81342832
Molecular FormulaC10H13F3N2O3S
Molecular Weight298.29 g/mol
Exact Mass298.06
IUPAC Name2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1CCOCC(F)(F)F
InChIInChI=1S/C10H13F3N2O3S/c1-7-4-14-9(19-5-8(16)17)15(7)2-3-18-6-10(11,12)13/h4H,2-3,5-6H2,1H3,(H,16,17)
InChIKeyIAKXXXXZCIZSPO-UHFFFAOYSA-N
XLogP1.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid (CID 81342832) is 2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1CCOCC(F)(F)F.
What is the InChIKey of 2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is IAKXXXXZCIZSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3S/c1-7-4-14-9(19-5-8(16)17)15(7)2-3-18-6-10(11,12)13/h4H,2-3,5-6H2,1H3,(H,16,17).
What are the key properties of 2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 298.29 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81342832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).