methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate

C9H14F3NO3S — CID 91694297

IUPACmethyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)C(CCSC)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3S/c1-13(8(15)9(10,11)12)6(4-5-17-3)7(14)16-2/h6H,4-5H2,1-3H3
InChIKeyGVTHCWISIRWMMR-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.30
Rot. Bonds5

About methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate

methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 91694297) has the molecular formula C9H14F3NO3S and a molecular weight of 273.28 g/mol. Its IUPAC name is methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID91694297
Molecular FormulaC9H14F3NO3S
Molecular Weight273.28 g/mol
Exact Mass273.06
IUPAC Namemethyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCOC(=O)C(CCSC)N(C)C(=O)C(F)(F)F
InChIInChI=1S/C9H14F3NO3S/c1-13(8(15)9(10,11)12)6(4-5-17-3)7(14)16-2/h6H,4-5H2,1-3H3
InChIKeyGVTHCWISIRWMMR-UHFFFAOYSA-N
XLogP1.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate (CID 91694297) is methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate is COC(=O)C(CCSC)N(C)C(=O)C(F)(F)F.
What is the InChIKey of methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is GVTHCWISIRWMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO3S/c1-13(8(15)9(10,11)12)6(4-5-17-3)7(14)16-2/h6H,4-5H2,1-3H3.
What are the key properties of methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate?
methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 273.28 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methylsulfanyl-2-[methyl-(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 91694297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).