3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid

C7H11F3O4S — CID 79671223

IUPAC3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(SCC(O)CO)C(F)(F)F
InChIInChI=1S/C7H11F3O4S/c8-7(9,10)5(1-6(13)14)15-3-4(12)2-11/h4-5,11-12H,1-3H2,(H,13,14)
InChIKeyMFFFFLMHSKSWMP-UHFFFAOYSA-N
MW248.22 g/mol
LogP0.48
Rot. Bonds6

About 3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid

3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid (PubChem CID 79671223) has the molecular formula C7H11F3O4S and a molecular weight of 248.22 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid
PubChem CID79671223
Molecular FormulaC7H11F3O4S
Molecular Weight248.22 g/mol
Exact Mass248.03
IUPAC Name3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(SCC(O)CO)C(F)(F)F
InChIInChI=1S/C7H11F3O4S/c8-7(9,10)5(1-6(13)14)15-3-4(12)2-11/h4-5,11-12H,1-3H2,(H,13,14)
InChIKeyMFFFFLMHSKSWMP-UHFFFAOYSA-N
XLogP0.48
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.22
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,3-dihydroxypropylsulfanyl)-2-fluoroacetic acid
CID 79683120
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
CID 2782190
3,4-dihydroxybutanoic acid;formic acid
CID 90280644
3,4,4,4-tetrafluorobutanoic acid
CID 83856312
3-hydroxy-4-(3-methylbutan-2-ylsulfanyl)butanoic acid
CID 107746256
(2S)-2-[2,3-dihydroxypropylsulfanyl(hydroxy)methyl]-2-(hydroxymethyl)-4-methylpentanoic acid
CID 174240039
3-cyclohexylsulfanyl-4,4,4-trifluorobutanoic acid
CID 63098437
(3R,5S)-5-amino-6-ethylsulfanyl-3-(trifluoromethyl)hexanoic acid
CID 125426659
(3R)-4-(18F)fluoro-3-hydroxybutanoic acid
CID 172854074
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
4,4,5,5,5-pentafluoro-3-hydroxypentanoic acid
CID 118209497
(2S)-2,3-dihydroxypropanoic acid;2,2,2-trifluoroacetic acid
CID 89157010

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid (CID 79671223) is 3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid is O=C(O)CC(SCC(O)CO)C(F)(F)F.
What is the InChIKey of 3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid?
The InChIKey is MFFFFLMHSKSWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O4S/c8-7(9,10)5(1-6(13)14)15-3-4(12)2-11/h4-5,11-12H,1-3H2,(H,13,14).
What are the key properties of 3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid?
3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid has a molecular weight of 248.22 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropylsulfanyl)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 79671223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).