ethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate

C9H14F2O3S — CID 65132091

IUPACethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(F)(F)C(=O)CSC(C)C
InChIInChI=1S/C9H14F2O3S/c1-4-14-8(13)9(10,11)7(12)5-15-6(2)3/h6H,4-5H2,1-3H3
InChIKeyVQZXFXKMSBASIQ-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.90
Rot. Bonds6

About ethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate

ethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate (PubChem CID 65132091) 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-propan-2-ylsulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate
PubChem CID65132091
Molecular FormulaC9H14F2O3S
Molecular Weight240.27 g/mol
Exact Mass240.06
IUPAC Nameethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate
SMILESCCOC(=O)C(F)(F)C(=O)CSC(C)C
InChIInChI=1S/C9H14F2O3S/c1-4-14-8(13)9(10,11)7(12)5-15-6(2)3/h6H,4-5H2,1-3H3
InChIKeyVQZXFXKMSBASIQ-UHFFFAOYSA-N
XLogP1.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': '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-propan-2-ylsulfanylbutanoate?
The IUPAC name of ethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate (CID 65132091) is ethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate is CCOC(=O)C(F)(F)C(=O)CSC(C)C.
What is the InChIKey of ethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate?
The InChIKey is VQZXFXKMSBASIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3S/c1-4-14-8(13)9(10,11)7(12)5-15-6(2)3/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate?
ethyl 2,2-difluoro-3-oxo-4-propan-2-ylsulfanylbutanoate has a molecular weight of 240.27 g/mol, XLogP of 1.90, 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-3-oxo-4-propan-2-ylsulfanylbutanoate is sourced from PubChem (CID 65132091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).