4,4,4-trifluoro-3-methylsulfanylbutanoic acid

C5H7F3O2S — CID 63098091

IUPAC4,4,4-trifluoro-3-methylsulfanylbutanoic acid
SMILESCSC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O2S/c1-11-3(2-4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyYCSPJSUYGGCVFK-UHFFFAOYSA-N
MW188.17 g/mol
LogP1.75
Rot. Bonds3

About 4,4,4-trifluoro-3-methylsulfanylbutanoic acid

4,4,4-trifluoro-3-methylsulfanylbutanoic acid (PubChem CID 63098091) has the molecular formula C5H7F3O2S and a molecular weight of 188.17 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-methylsulfanylbutanoic acid
PubChem CID63098091
Molecular FormulaC5H7F3O2S
Molecular Weight188.17 g/mol
Exact Mass188.01
IUPAC Name4,4,4-trifluoro-3-methylsulfanylbutanoic acid
SMILESCSC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O2S/c1-11-3(2-4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10)
InChIKeyYCSPJSUYGGCVFK-UHFFFAOYSA-N
XLogP1.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.17
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-methylsulfanylbutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-methylsulfanylbutanoic acid (CID 63098091) is 4,4,4-trifluoro-3-methylsulfanylbutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-methylsulfanylbutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-methylsulfanylbutanoic acid is CSC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-methylsulfanylbutanoic acid?
The InChIKey is YCSPJSUYGGCVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O2S/c1-11-3(2-4(9)10)5(6,7)8/h3H,2H2,1H3,(H,9,10).
What are the key properties of 4,4,4-trifluoro-3-methylsulfanylbutanoic acid?
4,4,4-trifluoro-3-methylsulfanylbutanoic acid has a molecular weight of 188.17 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-methylsulfanylbutanoic acid is sourced from PubChem (CID 63098091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).