3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid

C8H9F3N2O2S — CID 80996832

IUPAC3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid
SMILESCn1ccnc1SCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c1-13-3-2-12-7(13)16-4-5(6(14)15)8(9,10)11/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyPWQKMQRZHMJQRA-UHFFFAOYSA-N
MW254.23 g/mol
LogP1.78
Rot. Bonds4

About 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid

3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid (PubChem CID 80996832) has the molecular formula C8H9F3N2O2S and a molecular weight of 254.23 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid
PubChem CID80996832
Molecular FormulaC8H9F3N2O2S
Molecular Weight254.23 g/mol
Exact Mass254.03
IUPAC Name3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid
SMILESCn1ccnc1SCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C8H9F3N2O2S/c1-13-3-2-12-7(13)16-4-5(6(14)15)8(9,10)11/h2-3,5H,4H2,1H3,(H,14,15)
InChIKeyPWQKMQRZHMJQRA-UHFFFAOYSA-N
XLogP1.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid (CID 80996832) is 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid is Cn1ccnc1SCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid?
The InChIKey is PWQKMQRZHMJQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O2S/c1-13-3-2-12-7(13)16-4-5(6(14)15)8(9,10)11/h2-3,5H,4H2,1H3,(H,14,15).
What are the key properties of 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid?
3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid has a molecular weight of 254.23 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(1-methylimidazol-2-yl)sulfanylmethyl]propanoic acid is sourced from PubChem (CID 80996832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).