ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate

C14H17FO3S — CID 66065925

IUPACethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C14H17FO3S/c1-4-18-13(17)14(2,3)12(16)9-19-11-7-5-10(15)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeyHGFUNRAPCLZDLW-UHFFFAOYSA-N
MW284.35 g/mol
LogP3.08
Rot. Bonds6

About ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate

ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate (PubChem CID 66065925) has the molecular formula C14H17FO3S and a molecular weight of 284.35 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate
PubChem CID66065925
Molecular FormulaC14H17FO3S
Molecular Weight284.35 g/mol
Exact Mass284.09
IUPAC Nameethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C14H17FO3S/c1-4-18-13(17)14(2,3)12(16)9-19-11-7-5-10(15)6-8-11/h5-8H,4,9H2,1-3H3
InChIKeyHGFUNRAPCLZDLW-UHFFFAOYSA-N
XLogP3.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate (CID 66065925) is ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)CSc1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate?
The InChIKey is HGFUNRAPCLZDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO3S/c1-4-18-13(17)14(2,3)12(16)9-19-11-7-5-10(15)6-8-11/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate?
ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate has a molecular weight of 284.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)sulfanyl-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 66065925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).