3-(trifluoromethylsulfanyl)propanoic acid

C4H5F3O2S — CID 12809749

IUPAC3-(trifluoromethylsulfanyl)propanoic acid
SMILESO=C(O)CCSC(F)(F)F
InChIInChI=1S/C4H5F3O2S/c5-4(6,7)10-2-1-3(8)9/h1-2H2,(H,8,9)
InChIKeyOOVGGQBKEHHKGB-UHFFFAOYSA-N
MW174.14 g/mol
LogP1.71
Rot. Bonds3

About 3-(trifluoromethylsulfanyl)propanoic acid

3-(trifluoromethylsulfanyl)propanoic acid (PubChem CID 12809749) has the molecular formula C4H5F3O2S and a molecular weight of 174.14 g/mol. Its IUPAC name is 3-(trifluoromethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(trifluoromethylsulfanyl)propanoic acid
PubChem CID12809749
Molecular FormulaC4H5F3O2S
Molecular Weight174.14 g/mol
Exact Mass174.00
IUPAC Name3-(trifluoromethylsulfanyl)propanoic acid
SMILESO=C(O)CCSC(F)(F)F
InChIInChI=1S/C4H5F3O2S/c5-4(6,7)10-2-1-3(8)9/h1-2H2,(H,8,9)
InChIKeyOOVGGQBKEHHKGB-UHFFFAOYSA-N
XLogP1.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(trifluoromethylsulfanyl)propanoic acid?
The IUPAC name of 3-(trifluoromethylsulfanyl)propanoic acid (CID 12809749) is 3-(trifluoromethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(trifluoromethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(trifluoromethylsulfanyl)propanoic acid is O=C(O)CCSC(F)(F)F.
What is the InChIKey of 3-(trifluoromethylsulfanyl)propanoic acid?
The InChIKey is OOVGGQBKEHHKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O2S/c5-4(6,7)10-2-1-3(8)9/h1-2H2,(H,8,9).
What are the key properties of 3-(trifluoromethylsulfanyl)propanoic acid?
3-(trifluoromethylsulfanyl)propanoic acid has a molecular weight of 174.14 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfanyl)propanoic acid is sourced from PubChem (CID 12809749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).