methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate

C21H28O3S — CID 13014518

IUPACmethyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
SMILESCCCCC/C=C/C(Sc1ccccc1)C1CCC(=O)C1C(=O)OC
InChIInChI=1S/C21H28O3S/c1-3-4-5-6-10-13-19(25-16-11-8-7-9-12-16)17-14-15-18(22)20(17)21(23)24-2/h7-13,17,19-20H,3-6,14-15H2,1-2H3/b13-10+
InChIKeyIPCIWIDTGRVKGV-JLHYYAGUSA-N
MW360.52 g/mol
LogP5.05
Rot. Bonds9

About methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate

methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate (PubChem CID 13014518) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
PubChem CID13014518
Molecular FormulaC21H28O3S
Molecular Weight360.52 g/mol
Exact Mass360.18
IUPAC Namemethyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
SMILESCCCCC/C=C/C(Sc1ccccc1)C1CCC(=O)C1C(=O)OC
InChIInChI=1S/C21H28O3S/c1-3-4-5-6-10-13-19(25-16-11-8-7-9-12-16)17-14-15-18(22)20(17)21(23)24-2/h7-13,17,19-20H,3-6,14-15H2,1-2H3/b13-10+
InChIKeyIPCIWIDTGRVKGV-JLHYYAGUSA-N
XLogP5.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.52
LogP ≤ 55.05
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S,4R,5R)-5-but-3-enyl-3-phenylsulfanyl-4-prop-2-enyloxolan-2-one
CID 44580075
6-But-3-ynyl-6-cyclopentyl-3-phenylsulfanyl-tetrahydropyran-2,4-dione
CID 16074361
Ethyl 2-isopropyl-3-oxo-4-(2-thienyl)butanoate
CID 21635577
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
Dimethyl 4-oxo-5-(phenylthio)-1,3-cyclohexanedicarboxylate
CID 364919
Methyl 4-oxo-3-(phenylthio)cyclohexanecarboxylate
CID 364920
Methyl 7-hydroxy-9-methyl-13-(phenylthio)-8-propionyl-10-tridecenoate
CID 5469500
methyl 7-[(1S,2R)-2-[(3R)-4-(2-fluorophenyl)sulfanyl-3-hydroxybutyl]cyclopentyl]heptanoate
CID 132262437
6-Cyclopentyl-6-[2-(4-ethylsulfanylphenyl)ethyl]tetrahydropyran-2,4-dione
CID 16728733
methyl (2R)-2-[(1S)-2-(benzenesulfinylmethyl)-3-methylcyclopent-2-en-1-yl]propanoate
CID 11381234
Methyl 3-[bis(phenylsulfanyl)methyl]octanoate
CID 12608732
Ethyl 3-oxo-1-phenyl-1lambda4-thiacycloheptene-2-carboxylate
CID 13758828

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate (CID 13014518) is methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate is CCCCC/C=C/C(Sc1ccccc1)C1CCC(=O)C1C(=O)OC.
What is the InChIKey of methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
The InChIKey is IPCIWIDTGRVKGV-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H28O3S/c1-3-4-5-6-10-13-19(25-16-11-8-7-9-12-16)17-14-15-18(22)20(17)21(23)24-2/h7-13,17,19-20H,3-6,14-15H2,1-2H3/b13-10+.
What are the key properties of methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate?
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate has a molecular weight of 360.52 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 13014518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).