methyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate

C12H12F3NO3S — CID 7157546

IUPACmethyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c1-19-11(18)7-20-6-10(17)16-9-5-3-2-4-8(9)12(13,14)15/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyJSKNKFPNMIHMHB-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.55
Rot. Bonds5

About methyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate

methyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate (PubChem CID 7157546) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is methyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate
PubChem CID7157546
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Namemethyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate
SMILESCOC(=O)CSCC(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c1-19-11(18)7-20-6-10(17)16-9-5-3-2-4-8(9)12(13,14)15/h2-5H,6-7H2,1H3,(H,16,17)
InChIKeyJSKNKFPNMIHMHB-UHFFFAOYSA-N
XLogP2.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate 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 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate?
The IUPAC name of methyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate (CID 7157546) is methyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate?
The canonical SMILES for methyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate is COC(=O)CSCC(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of methyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate?
The InChIKey is JSKNKFPNMIHMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-19-11(18)7-20-6-10(17)16-9-5-3-2-4-8(9)12(13,14)15/h2-5H,6-7H2,1H3,(H,16,17).
What are the key properties of methyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate?
methyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate has a molecular weight of 307.29 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylacetate is sourced from PubChem (CID 7157546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).