1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one

C23H35NO3S — CID 163955361

IUPAC1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one
SMILESCCCc1cccc(C[C@H](O)/C=C/C2CCC(=O)N2CCSCCCCO)c1
InChIInChI=1S/C23H35NO3S/c1-2-6-19-7-5-8-20(17-19)18-22(26)11-9-21-10-12-23(27)24(21)13-16-28-15-4-3-14-25/h5,7-9,11,17,21-22,25-26H,2-4,6,10,12-16,18H2,1H3/b11-9+/t21?,22-/m1/s1
InChIKeySCWMCIJXRLYVPK-VTKRHVCBSA-N
MW405.60 g/mol
LogP3.60
Rot. Bonds13

About 1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one

1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one (PubChem CID 163955361) has the molecular formula C23H35NO3S and a molecular weight of 405.60 g/mol. Its IUPAC name is 1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one
PubChem CID163955361
Molecular FormulaC23H35NO3S
Molecular Weight405.60 g/mol
Exact Mass405.23
IUPAC Name1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one
SMILESCCCc1cccc(C[C@H](O)/C=C/C2CCC(=O)N2CCSCCCCO)c1
InChIInChI=1S/C23H35NO3S/c1-2-6-19-7-5-8-20(17-19)18-22(26)11-9-21-10-12-23(27)24(21)13-16-28-15-4-3-14-25/h5,7-9,11,17,21-22,25-26H,2-4,6,10,12-16,18H2,1H3/b11-9+/t21?,22-/m1/s1
InChIKeySCWMCIJXRLYVPK-VTKRHVCBSA-N
XLogP3.60
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.60
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one (CID 163955361) is 1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one is CCCc1cccc(C[C@H](O)/C=C/C2CCC(=O)N2CCSCCCCO)c1.
What is the InChIKey of 1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one?
The InChIKey is SCWMCIJXRLYVPK-VTKRHVCBSA-N. The full InChI is InChI=1S/C23H35NO3S/c1-2-6-19-7-5-8-20(17-19)18-22(26)11-9-21-10-12-23(27)24(21)13-16-28-15-4-3-14-25/h5,7-9,11,17,21-22,25-26H,2-4,6,10,12-16,18H2,1H3/b11-9+/t21?,22-/m1/s1.
What are the key properties of 1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one?
1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one has a molecular weight of 405.60 g/mol, XLogP of 3.60, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-hydroxybutylsulfanyl)ethyl]-5-[(E,3S)-3-hydroxy-4-(3-propylphenyl)but-1-enyl]pyrrolidin-2-one is sourced from PubChem (CID 163955361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).