ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate

C9H14F2O3S — CID 65129058

IUPACethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate
SMILESCCCSCC(=O)C(F)(F)C(=O)OCC
InChIInChI=1S/C9H14F2O3S/c1-3-5-15-6-7(12)9(10,11)8(13)14-4-2/h3-6H2,1-2H3
InChIKeyQSQATRRWNKWTDC-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.90
Rot. Bonds7

About ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate

ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate (PubChem CID 65129058) has the molecular formula C9H14F2O3S and a molecular weight of 240.27 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate
PubChem CID65129058
Molecular FormulaC9H14F2O3S
Molecular Weight240.27 g/mol
Exact Mass240.06
IUPAC Nameethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate
SMILESCCCSCC(=O)C(F)(F)C(=O)OCC
InChIInChI=1S/C9H14F2O3S/c1-3-5-15-6-7(12)9(10,11)8(13)14-4-2/h3-6H2,1-2H3
InChIKeyQSQATRRWNKWTDC-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate?
The IUPAC name of ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate (CID 65129058) is ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate is CCCSCC(=O)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate?
The InChIKey is QSQATRRWNKWTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3S/c1-3-5-15-6-7(12)9(10,11)8(13)14-4-2/h3-6H2,1-2H3.
What are the key properties of ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate?
ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate has a molecular weight of 240.27 g/mol, XLogP of 1.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-oxo-4-propylsulfanylbutanoate is sourced from PubChem (CID 65129058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).