ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate

C11H10F2O3S — CID 117404427

IUPACethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C11H10F2O3S/c1-2-16-10(15)9(14)7-3-5-8(6-4-7)17-11(12)13/h3-6,11H,2H2,1H3
InChIKeyDYKJFCZWMJNLBJ-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.75
Rot. Bonds5

About ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate

ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate (PubChem CID 117404427) has the molecular formula C11H10F2O3S and a molecular weight of 260.26 g/mol. Its IUPAC name is ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate
PubChem CID117404427
Molecular FormulaC11H10F2O3S
Molecular Weight260.26 g/mol
Exact Mass260.03
IUPAC Nameethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C11H10F2O3S/c1-2-16-10(15)9(14)7-3-5-8(6-4-7)17-11(12)13/h3-6,11H,2H2,1H3
InChIKeyDYKJFCZWMJNLBJ-UHFFFAOYSA-N
XLogP2.75
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-oxo-2-phenylacetate
CID 15349
ethyl 2-oxo-2-(4-propylphenyl)acetate
CID 2758899
ethyl 2-[4-(2-hydroxypropyl)phenyl]-2-oxoacetate
CID 117344546
ethyl 2-[4-(difluoromethyl)-3-fluorophenyl]-2-oxoacetate
CID 91658512
diethyl 2-[[5-[4-(difluoromethylsulfanyl)phenyl]furan-2-yl]methylidene]propanedioate
CID 2311100
1-[4-(difluoromethylsulfanyl)phenyl]-2-(methylamino)ethanone
CID 117334188
ethyl 2-[3-(1-fluoroethyl)phenyl]-2-oxoacetate
CID 117321599
methyl 3-[4-(2-ethoxy-2-oxoacetyl)phenyl]-2,3-dihydroxypropanoate
CID 171865006
4-(difluoromethylsulfanyl)-N-(5-methylhexan-2-yl)benzamide
CID 134055978
4-(difluoromethylsulfanyl)-N-ethyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78858692
4-(difluoromethylsulfanyl)-N-[2-(ethylamino)ethyl]benzamide
CID 119507253

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate (CID 117404427) is ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(SC(F)F)cc1.
What is the InChIKey of ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate?
The InChIKey is DYKJFCZWMJNLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2O3S/c1-2-16-10(15)9(14)7-3-5-8(6-4-7)17-11(12)13/h3-6,11H,2H2,1H3.
What are the key properties of ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate?
ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate has a molecular weight of 260.26 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(difluoromethylsulfanyl)phenyl]-2-oxoacetate is sourced from PubChem (CID 117404427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).