2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid

C9H11F3N2O2S — CID 81337183

IUPAC2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCC(F)(F)F)c(SCC(=O)O)n1
InChIInChI=1S/C9H11F3N2O2S/c1-6-4-14(3-2-9(10,11)12)8(13-6)17-5-7(15)16/h4H,2-3,5H2,1H3,(H,15,16)
InChIKeyKKQBKTSWNPVGME-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.32
Rot. Bonds5

About 2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid

2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 81337183) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID81337183
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cn(CCC(F)(F)F)c(SCC(=O)O)n1
InChIInChI=1S/C9H11F3N2O2S/c1-6-4-14(3-2-9(10,11)12)8(13-6)17-5-7(15)16/h4H,2-3,5H2,1H3,(H,15,16)
InChIKeyKKQBKTSWNPVGME-UHFFFAOYSA-N
XLogP2.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid (CID 81337183) is 2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid is Cc1cn(CCC(F)(F)F)c(SCC(=O)O)n1.
What is the InChIKey of 2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is KKQBKTSWNPVGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-6-4-14(3-2-9(10,11)12)8(13-6)17-5-7(15)16/h4H,2-3,5H2,1H3,(H,15,16).
What are the key properties of 2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 268.26 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 81337183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).