methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate

C17H22F2O3S — CID 10521380

IUPACmethyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCCCCCCc1ccc(F)cc1F
InChIInChI=1S/C17H22F2O3S/c1-22-17(21)11-15(20)12-23-9-5-3-2-4-6-13-7-8-14(18)10-16(13)19/h7-8,10H,2-6,9,11-12H2,1H3
InChIKeyDEPXTXOSFIWYQA-UHFFFAOYSA-N
MW344.42 g/mol
LogP3.93
Rot. Bonds11

About methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate

methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate (PubChem CID 10521380) has the molecular formula C17H22F2O3S and a molecular weight of 344.42 g/mol. Its IUPAC name is methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate
PubChem CID10521380
Molecular FormulaC17H22F2O3S
Molecular Weight344.42 g/mol
Exact Mass344.13
IUPAC Namemethyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate
SMILESCOC(=O)CC(=O)CSCCCCCCc1ccc(F)cc1F
InChIInChI=1S/C17H22F2O3S/c1-22-17(21)11-15(20)12-23-9-5-3-2-4-6-13-7-8-14(18)10-16(13)19/h7-8,10H,2-6,9,11-12H2,1H3
InChIKeyDEPXTXOSFIWYQA-UHFFFAOYSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 53.93
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-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate?
The IUPAC name of methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate (CID 10521380) is methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate.
What is the SMILES notation for methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate?
The canonical SMILES for methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate is COC(=O)CC(=O)CSCCCCCCc1ccc(F)cc1F.
What is the InChIKey of methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate?
The InChIKey is DEPXTXOSFIWYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O3S/c1-22-17(21)11-15(20)12-23-9-5-3-2-4-6-13-7-8-14(18)10-16(13)19/h7-8,10H,2-6,9,11-12H2,1H3.
What are the key properties of methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate?
methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate has a molecular weight of 344.42 g/mol, XLogP of 3.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate is sourced from PubChem (CID 10521380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).