ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate

C12H18F2O3S — CID 65144261

IUPACethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate
SMILESCCOC(=O)C(F)(F)C(=O)CSC1CCCCC1
InChIInChI=1S/C12H18F2O3S/c1-2-17-11(16)12(13,14)10(15)8-18-9-6-4-3-5-7-9/h9H,2-8H2,1H3
InChIKeyHMNTVGUFLKTTDD-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.82
Rot. Bonds6

About ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate

ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate (PubChem CID 65144261) has the molecular formula C12H18F2O3S and a molecular weight of 280.34 g/mol. Its IUPAC name is ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate
PubChem CID65144261
Molecular FormulaC12H18F2O3S
Molecular Weight280.34 g/mol
Exact Mass280.09
IUPAC Nameethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate
SMILESCCOC(=O)C(F)(F)C(=O)CSC1CCCCC1
InChIInChI=1S/C12H18F2O3S/c1-2-17-11(16)12(13,14)10(15)8-18-9-6-4-3-5-7-9/h9H,2-8H2,1H3
InChIKeyHMNTVGUFLKTTDD-UHFFFAOYSA-N
XLogP2.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 52.82
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 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate?
The IUPAC name of ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate (CID 65144261) is ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate?
The canonical SMILES for ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate is CCOC(=O)C(F)(F)C(=O)CSC1CCCCC1.
What is the InChIKey of ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate?
The InChIKey is HMNTVGUFLKTTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O3S/c1-2-17-11(16)12(13,14)10(15)8-18-9-6-4-3-5-7-9/h9H,2-8H2,1H3.
What are the key properties of ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate?
ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate has a molecular weight of 280.34 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate is sourced from PubChem (CID 65144261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).