4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid

C6H10F3NO2S — CID 87668434

IUPAC4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid
SMILESCSCCC(NC(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO2S/c1-13-3-2-4(5(11)12)10-6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)
InChIKeyWBAAAPWKAMRXQR-UHFFFAOYSA-N
MW217.21 g/mol
LogP1.30
Rot. Bonds5

About 4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid

4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid (PubChem CID 87668434) has the molecular formula C6H10F3NO2S and a molecular weight of 217.21 g/mol. Its IUPAC name is 4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid.

Molecular Properties

Compound Name4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid
PubChem CID87668434
Molecular FormulaC6H10F3NO2S
Molecular Weight217.21 g/mol
Exact Mass217.04
IUPAC Name4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid
SMILESCSCCC(NC(F)(F)F)C(=O)O
InChIInChI=1S/C6H10F3NO2S/c1-13-3-2-4(5(11)12)10-6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12)
InChIKeyWBAAAPWKAMRXQR-UHFFFAOYSA-N
XLogP1.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.21
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-methylsulfanyl-2-(trifluoromethylamino)butanoic 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

(2S)-4-methylsulfanyl-2-(1,1,2,2,3,3,4,4-octafluoropentylamino)butanoic acid
CID 87304829
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
(2R)-4-methylsulfanyl-2-(4,4,4-trifluorobutanoylamino)butanoic acid
CID 104906487
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
(2S)-4-sulfanyl-2-(trifluoromethylamino)butanoic acid
CID 54534650
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
2-(cyclopropylamino)-4-methylsulfanylbutanoic acid
CID 60812175
(2R)-2-[(2,2-difluoroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 103513482
(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid
CID 88722739

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid?
The IUPAC name of 4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid (CID 87668434) is 4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid.
What is the SMILES notation for 4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid?
The canonical SMILES for 4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid is CSCCC(NC(F)(F)F)C(=O)O.
What is the InChIKey of 4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid?
The InChIKey is WBAAAPWKAMRXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F3NO2S/c1-13-3-2-4(5(11)12)10-6(7,8)9/h4,10H,2-3H2,1H3,(H,11,12).
What are the key properties of 4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid?
4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid has a molecular weight of 217.21 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid is sourced from PubChem (CID 87668434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).