(2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid

C8H13F4NO2S — CID 87305610

IUPAC(2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid
SMILESCSCC[C@H](NC(F)(F)C(C)(F)F)C(=O)O
InChIInChI=1S/C8H13F4NO2S/c1-7(9,10)8(11,12)13-5(6(14)15)3-4-16-2/h5,13H,3-4H2,1-2H3,(H,14,15)/t5-/m0/s1
InChIKeyCACYZUUNBIFPEL-YFKPBYRVSA-N
MW263.26 g/mol
LogP2.03
Rot. Bonds7

About (2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid

(2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid (PubChem CID 87305610) has the molecular formula C8H13F4NO2S and a molecular weight of 263.26 g/mol. Its IUPAC name is (2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid
PubChem CID87305610
Molecular FormulaC8H13F4NO2S
Molecular Weight263.26 g/mol
Exact Mass263.06
IUPAC Name(2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid
SMILESCSCC[C@H](NC(F)(F)C(C)(F)F)C(=O)O
InChIInChI=1S/C8H13F4NO2S/c1-7(9,10)8(11,12)13-5(6(14)15)3-4-16-2/h5,13H,3-4H2,1-2H3,(H,14,15)/t5-/m0/s1
InChIKeyCACYZUUNBIFPEL-YFKPBYRVSA-N
XLogP2.03
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid?
The IUPAC name of (2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid (CID 87305610) is (2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid?
The canonical SMILES for (2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid is CSCC[C@H](NC(F)(F)C(C)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid?
The InChIKey is CACYZUUNBIFPEL-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H13F4NO2S/c1-7(9,10)8(11,12)13-5(6(14)15)3-4-16-2/h5,13H,3-4H2,1-2H3,(H,14,15)/t5-/m0/s1.
What are the key properties of (2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid?
(2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid has a molecular weight of 263.26 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methylsulfanyl-2-(1,1,2,2-tetrafluoropropylamino)butanoic acid is sourced from PubChem (CID 87305610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).