ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate

C13H16F2O2S — CID 24749832

IUPACethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate
SMILESCCOC(=O)C(F)(F)Sc1ccc(C(C)C)cc1
InChIInChI=1S/C13H16F2O2S/c1-4-17-12(16)13(14,15)18-11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3
InChIKeyUCEMCMZJOQRKPG-UHFFFAOYSA-N
MW274.33 g/mol
LogP4.06
Rot. Bonds5

About ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate

ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate (PubChem CID 24749832) has the molecular formula C13H16F2O2S and a molecular weight of 274.33 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate
PubChem CID24749832
Molecular FormulaC13H16F2O2S
Molecular Weight274.33 g/mol
Exact Mass274.08
IUPAC Nameethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate
SMILESCCOC(=O)C(F)(F)Sc1ccc(C(C)C)cc1
InChIInChI=1S/C13H16F2O2S/c1-4-17-12(16)13(14,15)18-11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3
InChIKeyUCEMCMZJOQRKPG-UHFFFAOYSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62396972
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
ethyl 2,2-difluoro-2-(1-methylpyrazol-4-yl)sulfanylacetate
CID 155822437
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171243874
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
ethyl 2-[hydroxy-[4-(trifluoromethylsulfanyl)phenyl]methyl]prop-2-enoate
CID 43102372
ethyl 2-benzhydrylsulfanyl-2,2-difluoroacetate
CID 59639402
ethyl 3-oxo-4-(4-propan-2-ylphenyl)sulfanylbutanoate
CID 60743529
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl 3,3-dimethyl-2-(4-propan-2-ylphenyl)butanoate
CID 167383651
ethyl 2-(4-ethylsulfanylphenyl)-2,2-difluoroacetate
CID 125472129
ethyl 2-(propan-2-ylamino)-2-(4-propan-2-ylphenyl)propanoate
CID 60788346

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate?
The IUPAC name of ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate (CID 24749832) is ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate?
The canonical SMILES for ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate is CCOC(=O)C(F)(F)Sc1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate?
The InChIKey is UCEMCMZJOQRKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O2S/c1-4-17-12(16)13(14,15)18-11-7-5-10(6-8-11)9(2)3/h5-9H,4H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate?
ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate has a molecular weight of 274.33 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-(4-propan-2-ylphenyl)sulfanylacetate is sourced from PubChem (CID 24749832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).