2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid

C10H13F3N2O2S — CID 114130290

IUPAC2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1C(C)CC(F)(F)F
InChIInChI=1S/C10H13F3N2O2S/c1-6(3-10(11,12)13)15-7(2)4-14-9(15)18-5-8(16)17/h4,6H,3,5H2,1-2H3,(H,16,17)
InChIKeyMDDRMMRUIFQGOU-UHFFFAOYSA-N
MW282.29 g/mol
LogP2.88
Rot. Bonds5

About 2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid

2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 114130290) has the molecular formula C10H13F3N2O2S and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid
PubChem CID114130290
Molecular FormulaC10H13F3N2O2S
Molecular Weight282.29 g/mol
Exact Mass282.06
IUPAC Name2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid
SMILESCc1cnc(SCC(=O)O)n1C(C)CC(F)(F)F
InChIInChI=1S/C10H13F3N2O2S/c1-6(3-10(11,12)13)15-7(2)4-14-9(15)18-5-8(16)17/h4,6H,3,5H2,1-2H3,(H,16,17)
InChIKeyMDDRMMRUIFQGOU-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
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-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid (CID 114130290) is 2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid is Cc1cnc(SCC(=O)O)n1C(C)CC(F)(F)F.
What is the InChIKey of 2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is MDDRMMRUIFQGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c1-6(3-10(11,12)13)15-7(2)4-14-9(15)18-5-8(16)17/h4,6H,3,5H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid?
2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 282.29 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-1-(4,4,4-trifluorobutan-2-yl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 114130290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).