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

C6H10F3NO2S — CID 87668435

IUPAC(2S)-4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid
SMILESCSCC[C@H](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)/t4-/m0/s1
InChIKeyWBAAAPWKAMRXQR-BYPYZUCNSA-N
MW217.21 g/mol
LogP1.30
Rot. Bonds5

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

(2S)-4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid (PubChem CID 87668435) has the molecular formula C6H10F3NO2S and a molecular weight of 217.21 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid
PubChem CID87668435
Molecular FormulaC6H10F3NO2S
Molecular Weight217.21 g/mol
Exact Mass217.04
IUPAC Name(2S)-4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid
SMILESCSCC[C@H](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)/t4-/m0/s1
InChIKeyWBAAAPWKAMRXQR-BYPYZUCNSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid (CID 87668435) is (2S)-4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid is CSCC[C@H](NC(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid?
The InChIKey is WBAAAPWKAMRXQR-BYPYZUCNSA-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)/t4-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid?
(2S)-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 (2S)-4-methylsulfanyl-2-(trifluoromethylamino)butanoic acid is sourced from PubChem (CID 87668435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).