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

C10H13F3N2O2S — CID 64865522

IUPAC2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1CC(F)(F)F
InChIInChI=1S/C10H13F3N2O2S/c1-6(2)7-3-14-9(18-4-8(16)17)15(7)5-10(11,12)13/h3,6H,4-5H2,1-2H3,(H,16,17)
InChIKeyRGSMJAPEUHDGKJ-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.75
Rot. Bonds5

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

2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 64865522) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID64865522
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid
SMILESCC(C)c1cnc(SCC(=O)O)n1CC(F)(F)F
InChIInChI=1S/C10H13F3N2O2S/c1-6(2)7-3-14-9(18-4-8(16)17)15(7)5-10(11,12)13/h3,6H,4-5H2,1-2H3,(H,16,17)
InChIKeyRGSMJAPEUHDGKJ-UHFFFAOYSA-N
XLogP2.75
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid (CID 64865522) is 2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid is CC(C)c1cnc(SCC(=O)O)n1CC(F)(F)F.
What is the InChIKey of 2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is RGSMJAPEUHDGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-6(2)7-3-14-9(18-4-8(16)17)15(7)5-10(11,12)13/h3,6H,4-5H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid?
2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 282.29 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-propan-2-yl-1-(2,2,2-trifluoroethyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 64865522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).