ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate

C13H14F2O3S — CID 66097819

IUPACethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)C(F)(F)C(=O)CSc1ccccc1C
InChIInChI=1S/C13H14F2O3S/c1-3-18-12(17)13(14,15)11(16)8-19-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
InChIKeyWIKLGAVQYFHDGS-UHFFFAOYSA-N
MW288.32 g/mol
LogP2.85
Rot. Bonds6

About ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate

ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate (PubChem CID 66097819) has the molecular formula C13H14F2O3S and a molecular weight of 288.32 g/mol. Its IUPAC name is ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate
PubChem CID66097819
Molecular FormulaC13H14F2O3S
Molecular Weight288.32 g/mol
Exact Mass288.06
IUPAC Nameethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate
SMILESCCOC(=O)C(F)(F)C(=O)CSc1ccccc1C
InChIInChI=1S/C13H14F2O3S/c1-3-18-12(17)13(14,15)11(16)8-19-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
InChIKeyWIKLGAVQYFHDGS-UHFFFAOYSA-N
XLogP2.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
ethyl 2-methyl-2-(2-methylphenyl)sulfanylpropanoate;dihydrate
CID 143618447
methyl 2-(2-methylphenyl)sulfanylacetate
CID 21235696
2-(2-methylphenyl)sulfanyl-1-[4-(trifluoromethyl)phenyl]ethanone
CID 66095873
ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402
ethyl 2,2-difluoro-3-oxo-4-pyridin-4-ylbutanoate
CID 62551421
N-(1-aminopropan-2-yl)-N-methyl-2-(2-methylphenyl)sulfanylacetamide;hydrochloride
CID 119582322
ethyl 4-[[2-(2-methylphenyl)sulfanylacetyl]amino]benzoate
CID 5011495
2-(2-methylphenyl)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 17494927
N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methylphenyl)sulfanylacetamide
CID 113462669
ethyl 4-(3-chlorophenyl)-2,2-difluoro-3-oxobutanoate
CID 55071448
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-methylphenyl)sulfanylacetate
CID 2571153

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate?
The IUPAC name of ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate (CID 66097819) is ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate.
What is the SMILES notation for ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate?
The canonical SMILES for ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate is CCOC(=O)C(F)(F)C(=O)CSc1ccccc1C.
What is the InChIKey of ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate?
The InChIKey is WIKLGAVQYFHDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O3S/c1-3-18-12(17)13(14,15)11(16)8-19-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate?
ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate has a molecular weight of 288.32 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-4-(2-methylphenyl)sulfanyl-3-oxobutanoate is sourced from PubChem (CID 66097819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).