ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate

C18H17FO3S — CID 10065347

IUPACethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(CC(=O)c1ccccc1)Sc1ccc(F)cc1
InChIInChI=1S/C18H17FO3S/c1-2-22-18(21)17(23-15-10-8-14(19)9-11-15)12-16(20)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3
InChIKeyGCNNFUWBGREHKC-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.12
Rot. Bonds7

About ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate

ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate (PubChem CID 10065347) has the molecular formula C18H17FO3S and a molecular weight of 332.40 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
PubChem CID10065347
Molecular FormulaC18H17FO3S
Molecular Weight332.40 g/mol
Exact Mass332.09
IUPAC Nameethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate
SMILESCCOC(=O)C(CC(=O)c1ccccc1)Sc1ccc(F)cc1
InChIInChI=1S/C18H17FO3S/c1-2-22-18(21)17(23-15-10-8-14(19)9-11-15)12-16(20)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3
InChIKeyGCNNFUWBGREHKC-UHFFFAOYSA-N
XLogP4.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate?
The IUPAC name of ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate (CID 10065347) is ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate is CCOC(=O)C(CC(=O)c1ccccc1)Sc1ccc(F)cc1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate?
The InChIKey is GCNNFUWBGREHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FO3S/c1-2-22-18(21)17(23-15-10-8-14(19)9-11-15)12-16(20)13-6-4-3-5-7-13/h3-11,17H,2,12H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate?
ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate has a molecular weight of 332.40 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)sulfanyl-4-oxo-4-phenylbutanoate is sourced from PubChem (CID 10065347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).