3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid

C4H5F3O2S — CID 15311141

IUPAC3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid
SMILESO=C(O)C(CS)C(F)(F)F
InChIInChI=1S/C4H5F3O2S/c5-4(6,7)2(1-10)3(8)9/h2,10H,1H2,(H,8,9)
InChIKeyLZTCBZBNEBUGFG-UHFFFAOYSA-N
MW174.14 g/mol
LogP1.18
Rot. Bonds2

About 3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid

3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid (PubChem CID 15311141) has the molecular formula C4H5F3O2S and a molecular weight of 174.14 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid
PubChem CID15311141
Molecular FormulaC4H5F3O2S
Molecular Weight174.14 g/mol
Exact Mass174.00
IUPAC Name3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid
SMILESO=C(O)C(CS)C(F)(F)F
InChIInChI=1S/C4H5F3O2S/c5-4(6,7)2(1-10)3(8)9/h2,10H,1H2,(H,8,9)
InChIKeyLZTCBZBNEBUGFG-UHFFFAOYSA-N
XLogP1.18
TPSA37.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.14
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid
CID 80996963
2-(trifluoromethyl)butanoic acid;hydrochloride
CID 175076034
2-(aminomethyl)-3,3,3-trifluoropropanoic acid;hydrochloride
CID 154825637
4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 58559804
2-(trifluoromethyl)pentanoic acid
CID 20539748
3,3,3-trifluoro-2-(methylsulfinylmethyl)propanoic acid
CID 80997534
(2R)-4-[ethyl(methyl)amino]-2-(trifluoromethyl)butanoic acid
CID 145260133
2-(ethoxymethyl)-3,3,3-trifluoropropanoic acid
CID 23113136
3,3,3-trifluoro-2-[(4-methylpiperazin-1-yl)methyl]propanoic acid
CID 80995891
(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
CID 54566496
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
CID 101484262
3,3,3-trifluoro-2-[(2-hydroxyethylamino)methyl]propanoic acid
CID 103238257

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid (CID 15311141) is 3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid is O=C(O)C(CS)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid?
The InChIKey is LZTCBZBNEBUGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5F3O2S/c5-4(6,7)2(1-10)3(8)9/h2,10H,1H2,(H,8,9).
What are the key properties of 3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid?
3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid has a molecular weight of 174.14 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(sulfanylmethyl)propanoic acid is sourced from PubChem (CID 15311141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).