methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate

C17H23FO3S — CID 10758517

IUPACmethyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCCCCCCc1ccc(F)cc1
InChIInChI=1S/C17H23FO3S/c1-21-17(20)12-16(19)13-22-11-5-3-2-4-6-14-7-9-15(18)10-8-14/h7-10H,2-6,11-13H2,1H3
InChIKeyGBQQWTHDHACFLX-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.79
Rot. Bonds11

About methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate

methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate (PubChem CID 10758517) has the molecular formula C17H23FO3S and a molecular weight of 326.43 g/mol. Its IUPAC name is methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate
PubChem CID10758517
Molecular FormulaC17H23FO3S
Molecular Weight326.43 g/mol
Exact Mass326.14
IUPAC Namemethyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCCCCCCc1ccc(F)cc1
InChIInChI=1S/C17H23FO3S/c1-21-17(20)12-16(19)13-22-11-5-3-2-4-6-14-7-9-15(18)10-8-14/h7-10H,2-6,11-13H2,1H3
InChIKeyGBQQWTHDHACFLX-UHFFFAOYSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.79
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 methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate (CID 10758517) is methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate is COC(=O)CC(=O)CSCCCCCCc1ccc(F)cc1.
What is the InChIKey of methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate?
The InChIKey is GBQQWTHDHACFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO3S/c1-21-17(20)12-16(19)13-22-11-5-3-2-4-6-14-7-9-15(18)10-8-14/h7-10H,2-6,11-13H2,1H3.
What are the key properties of methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate?
methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate has a molecular weight of 326.43 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate is sourced from PubChem (CID 10758517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).