methyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate

C8H10F3NO6S — CID 123165652

IUPACmethyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate
SMILESCOC(=O)C=S(=O)(CC(=O)OC)NC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO6S/c1-17-5(13)3-19(16,4-6(14)18-2)12-7(15)8(9,10)11/h3H,4H2,1-2H3,(H,12,15,16)
InChIKeyQEGCAQFPLDIZCF-UHFFFAOYSA-N
MW305.23 g/mol
LogP-0.99
Rot. Bonds4

About methyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate

methyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate (PubChem CID 123165652) has the molecular formula C8H10F3NO6S and a molecular weight of 305.23 g/mol. Its IUPAC name is methyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate
PubChem CID123165652
Molecular FormulaC8H10F3NO6S
Molecular Weight305.23 g/mol
Exact Mass305.02
IUPAC Namemethyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate
SMILESCOC(=O)C=S(=O)(CC(=O)OC)NC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3NO6S/c1-17-5(13)3-19(16,4-6(14)18-2)12-7(15)8(9,10)11/h3H,4H2,1-2H3,(H,12,15,16)
InChIKeyQEGCAQFPLDIZCF-UHFFFAOYSA-N
XLogP-0.99
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate 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-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate?
The IUPAC name of methyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate (CID 123165652) is methyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate?
The canonical SMILES for methyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate is COC(=O)C=S(=O)(CC(=O)OC)NC(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate?
The InChIKey is QEGCAQFPLDIZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3NO6S/c1-17-5(13)3-19(16,4-6(14)18-2)12-7(15)8(9,10)11/h3H,4H2,1-2H3,(H,12,15,16).
What are the key properties of methyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate?
methyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate has a molecular weight of 305.23 g/mol, XLogP of -0.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methoxy-2-oxoethylidene)-oxo-[(2,2,2-trifluoroacetyl)amino]-λ6-sulfanyl]acetate is sourced from PubChem (CID 123165652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).