methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate

C19H19FO3S — CID 58107872

IUPACmethyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
SMILESCOC(=O)C(CC(=O)CSc1ccccc1)Cc1cccc(F)c1
InChIInChI=1S/C19H19FO3S/c1-23-19(22)15(10-14-6-5-7-16(20)11-14)12-17(21)13-24-18-8-3-2-4-9-18/h2-9,11,15H,10,12-13H2,1H3
InChIKeyAQUJHQBDSCQGGS-UHFFFAOYSA-N
MW346.42 g/mol
LogP3.91
Rot. Bonds8

About methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate

methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate (PubChem CID 58107872) has the molecular formula C19H19FO3S and a molecular weight of 346.42 g/mol. Its IUPAC name is methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
PubChem CID58107872
Molecular FormulaC19H19FO3S
Molecular Weight346.42 g/mol
Exact Mass346.10
IUPAC Namemethyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate
SMILESCOC(=O)C(CC(=O)CSc1ccccc1)Cc1cccc(F)c1
InChIInChI=1S/C19H19FO3S/c1-23-19(22)15(10-14-6-5-7-16(20)11-14)12-17(21)13-24-18-8-3-2-4-9-18/h2-9,11,15H,10,12-13H2,1H3
InChIKeyAQUJHQBDSCQGGS-UHFFFAOYSA-N
XLogP3.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-cyano-2-[6-(3-fluorophenyl)sulfanyl-3,4-dimethyl-2,5-dioxo-cyclohex-3-en-1-yl]acetate
CID 15956220
Methyl phenyl(phenylsulfanyl)acetate
CID 12328276
Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
3-(4-Fluorophenyl)-3-phenylmercapto-propionic acid
CID 10423574
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
ethyl (2R)-2-[3-fluoro-2-(2-methoxy-2-oxoethyl)phenyl]-2-phenylsulfanylacetate
CID 146165728
Methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
CID 146167283
methyl (3S)-4,4-difluoro-2-methylidene-3-phenyl-4-phenylsulfanylbutanoate
CID 162404648
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Methyl 2-phenyl-2-phenylsulfanylpent-4-enoate
CID 11055629
methyl (3S)-5-benzylsulfanyl-5-oxo-3-phenylpentanoate
CID 16123500

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate?
The IUPAC name of methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate (CID 58107872) is methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate.
What is the SMILES notation for methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate?
The canonical SMILES for methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate is COC(=O)C(CC(=O)CSc1ccccc1)Cc1cccc(F)c1.
What is the InChIKey of methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate?
The InChIKey is AQUJHQBDSCQGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FO3S/c1-23-19(22)15(10-14-6-5-7-16(20)11-14)12-17(21)13-24-18-8-3-2-4-9-18/h2-9,11,15H,10,12-13H2,1H3.
What are the key properties of methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate?
methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate has a molecular weight of 346.42 g/mol, XLogP of 3.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-fluorophenyl)methyl]-4-oxo-5-phenylsulfanylpentanoate is sourced from PubChem (CID 58107872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).