3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid

C8H8F3NO3S — CID 106920869

IUPAC3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid
SMILESCc1coc(SCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H8F3NO3S/c1-4-2-15-7(12-4)16-3-5(6(13)14)8(9,10)11/h2,5H,3H2,1H3,(H,13,14)
InChIKeyVUNHFPUTQFUNMX-UHFFFAOYSA-N
MW255.22 g/mol
LogP2.34
Rot. Bonds4

About 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid

3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid (PubChem CID 106920869) has the molecular formula C8H8F3NO3S and a molecular weight of 255.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid
PubChem CID106920869
Molecular FormulaC8H8F3NO3S
Molecular Weight255.22 g/mol
Exact Mass255.02
IUPAC Name3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid
SMILESCc1coc(SCC(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C8H8F3NO3S/c1-4-2-15-7(12-4)16-3-5(6(13)14)8(9,10)11/h2,5H,3H2,1H3,(H,13,14)
InChIKeyVUNHFPUTQFUNMX-UHFFFAOYSA-N
XLogP2.34
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.22
LogP ≤ 52.34
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-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid (CID 106920869) is 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid is Cc1coc(SCC(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid?
The InChIKey is VUNHFPUTQFUNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO3S/c1-4-2-15-7(12-4)16-3-5(6(13)14)8(9,10)11/h2,5H,3H2,1H3,(H,13,14).
What are the key properties of 3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid?
3,3,3-trifluoro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid has a molecular weight of 255.22 g/mol, XLogP of 2.34, 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-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]propanoic acid is sourced from PubChem (CID 106920869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).