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

C8H9F3N2O2S — CID 63227042

IUPAC2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)1-3-13-4-2-12-7(13)16-5-6(14)15/h2,4H,1,3,5H2,(H,14,15)
InChIKeyQXHGKIIOVYPEKP-UHFFFAOYSA-N
MW254.23 g/mol
LogP2.01
Rot. Bonds5

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

2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid (PubChem CID 63227042) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
PubChem CID63227042
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1nccn1CCC(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c9-8(10,11)1-3-13-4-2-12-7(13)16-5-6(14)15/h2,4H,1,3,5H2,(H,14,15)
InChIKeyQXHGKIIOVYPEKP-UHFFFAOYSA-N
XLogP2.01
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-Methyl-1H-imidazol-2-ylthio)pentanoic acid
CID 12381196
3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
CID 16791468
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
Propionic acid, 2-methyl-2-(1-methylimidazol-2-ylthio)-
CID 3062573
1-Butyl-3-ethylimidazolium-trifluoroacetate
CID 87942848
1-Propyl-3-methylimidazolium trifluoroacetate
CID 156905614
1-Butylsulfonic-3-methylimidazolium trifluoroacetate
CID 11771906
1-Butylimidazole;2,2,2-trifluoroacetic acid
CID 67176708
4-(3-Ethylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate
CID 87059984
4-(3-Butylimidazol-1-ium-1-yl)butane-1-sulfonic acid;2,2,2-trifluoroacetate
CID 87059997
1-Butyl-3-(1,1,2,2,3,3-hexafluoropropyl)imidazol-1-ium;2,2,2-trifluoroacetate
CID 87138799
1-Ethyl-3-methylimidazol-3-ium;1,1,1,2,3,3-hexafluoropropan-2-ol;acetate
CID 118322169

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid (CID 63227042) is 2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid is O=C(O)CSc1nccn1CCC(F)(F)F.
What is the InChIKey of 2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
The InChIKey is QXHGKIIOVYPEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c9-8(10,11)1-3-13-4-2-12-7(13)16-5-6(14)15/h2,4H,1,3,5H2,(H,14,15).
What are the key properties of 2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid?
2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid has a molecular weight of 254.23 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 63227042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).