3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid

C7H6F3NO3S — CID 106920781

IUPAC3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid
SMILESO=C(O)C(CSc1ncco1)C(F)(F)F
InChIInChI=1S/C7H6F3NO3S/c8-7(9,10)4(5(12)13)3-15-6-11-1-2-14-6/h1-2,4H,3H2,(H,12,13)
InChIKeyUKAAVEDINNCVQL-UHFFFAOYSA-N
MW241.19 g/mol
LogP2.03
Rot. Bonds4

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

3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid (PubChem CID 106920781) has the molecular formula C7H6F3NO3S and a molecular weight of 241.19 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid
PubChem CID106920781
Molecular FormulaC7H6F3NO3S
Molecular Weight241.19 g/mol
Exact Mass241.00
IUPAC Name3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid
SMILESO=C(O)C(CSc1ncco1)C(F)(F)F
InChIInChI=1S/C7H6F3NO3S/c8-7(9,10)4(5(12)13)3-15-6-11-1-2-14-6/h1-2,4H,3H2,(H,12,13)
InChIKeyUKAAVEDINNCVQL-UHFFFAOYSA-N
XLogP2.03
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 52.03
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-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid (CID 106920781) is 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid is O=C(O)C(CSc1ncco1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid?
The InChIKey is UKAAVEDINNCVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO3S/c8-7(9,10)4(5(12)13)3-15-6-11-1-2-14-6/h1-2,4H,3H2,(H,12,13).
What are the key properties of 3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid?
3,3,3-trifluoro-2-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid has a molecular weight of 241.19 g/mol, XLogP of 2.03, 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-(1,3-oxazol-2-ylsulfanylmethyl)propanoic acid is sourced from PubChem (CID 106920781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).