methyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate

C8H12F3NO3S — CID 57164744

IUPACmethyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate
SMILESCOC(=O)[C@H](CCSC(F)(F)F)NC(C)=O
InChIInChI=1S/C8H12F3NO3S/c1-5(13)12-6(7(14)15-2)3-4-16-8(9,10)11/h6H,3-4H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyFODBCVVXOISTIS-LURJTMIESA-N
MW259.25 g/mol
LogP1.31
Rot. Bonds5

About methyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate

methyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate (PubChem CID 57164744) has the molecular formula C8H12F3NO3S and a molecular weight of 259.25 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate
PubChem CID57164744
Molecular FormulaC8H12F3NO3S
Molecular Weight259.25 g/mol
Exact Mass259.05
IUPAC Namemethyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate
SMILESCOC(=O)[C@H](CCSC(F)(F)F)NC(C)=O
InChIInChI=1S/C8H12F3NO3S/c1-5(13)12-6(7(14)15-2)3-4-16-8(9,10)11/h6H,3-4H2,1-2H3,(H,12,13)/t6-/m0/s1
InChIKeyFODBCVVXOISTIS-LURJTMIESA-N
XLogP1.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate?
The IUPAC name of methyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate (CID 57164744) is methyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate?
The canonical SMILES for methyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate is COC(=O)[C@H](CCSC(F)(F)F)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate?
The InChIKey is FODBCVVXOISTIS-LURJTMIESA-N. The full InChI is InChI=1S/C8H12F3NO3S/c1-5(13)12-6(7(14)15-2)3-4-16-8(9,10)11/h6H,3-4H2,1-2H3,(H,12,13)/t6-/m0/s1.
What are the key properties of methyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate?
methyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate has a molecular weight of 259.25 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-4-(trifluoromethylsulfanyl)butanoate is sourced from PubChem (CID 57164744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).