3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid

C7H7F3N2O2S — CID 107778994

IUPAC3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid
SMILESO=C(O)C(CSc1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C7H7F3N2O2S/c8-7(9,10)4(5(13)14)3-15-6-11-1-2-12-6/h1-2,4H,3H2,(H,11,12)(H,13,14)
InChIKeyIQWHELVBHACALW-UHFFFAOYSA-N
MW240.21 g/mol
LogP1.76
Rot. Bonds4

About 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid

3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid (PubChem CID 107778994) has the molecular formula C7H7F3N2O2S and a molecular weight of 240.21 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid
PubChem CID107778994
Molecular FormulaC7H7F3N2O2S
Molecular Weight240.21 g/mol
Exact Mass240.02
IUPAC Name3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid
SMILESO=C(O)C(CSc1ncc[nH]1)C(F)(F)F
InChIInChI=1S/C7H7F3N2O2S/c8-7(9,10)4(5(13)14)3-15-6-11-1-2-12-6/h1-2,4H,3H2,(H,11,12)(H,13,14)
InChIKeyIQWHELVBHACALW-UHFFFAOYSA-N
XLogP1.76
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Carboxymethylmercaptoimidazole
CID 68989223
1H-imidazole;2,2,3,3,3-pentafluoropropanoic acid
CID 45049471
2-Propanone, 1,1,1-trifluoro-3-(1H-imidazol-2-ylthio)-
CID 182838
3,3,3-Trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid
CID 80996832
Difluoro-[(1H-imidazol-2-ylsulfanyl)]-acetic acid ethyl ester
CID 99982872
2,2-difluoro-2-[(S)-1H-imidazol-2-ylsulfinyl]acetic acid
CID 99982930
2,2-difluoro-2-[(R)-1H-imidazol-2-ylsulfinyl]acetic acid
CID 99982934
2,2-difluoro-2-(1H-imidazol-2-ylsulfonyl)acetic acid
CID 99982945
2,2-difluoro-2-(1H-imidazol-2-ylsulfinyl)acetic acid
CID 102567972
ethyl 2-fluoro-2-(1H-imidazol-2-ylsulfanyl)acetate
CID 107778954
2,2-difluoro-2-(1H-imidazol-2-ylsulfanyl)acetic acid
CID 107778995
3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanenitrile
CID 107780140

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid (CID 107778994) is 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid is O=C(O)C(CSc1ncc[nH]1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid?
The InChIKey is IQWHELVBHACALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S/c8-7(9,10)4(5(13)14)3-15-6-11-1-2-12-6/h1-2,4H,3H2,(H,11,12)(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid?
3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid has a molecular weight of 240.21 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(1H-imidazol-2-ylsulfanylmethyl)propanoic acid is sourced from PubChem (CID 107778994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).