(6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one

C20H27NO2S — CID 58770094

IUPAC(6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one
SMILESCCCSCCN1C(=O)CCC[C@@H]1/C=C/C(=O)Cc1ccccc1
InChIInChI=1S/C20H27NO2S/c1-2-14-24-15-13-21-18(9-6-10-20(21)23)11-12-19(22)16-17-7-4-3-5-8-17/h3-5,7-8,11-12,18H,2,6,9-10,13-16H2,1H3/b12-11+/t18-/m1/s1
InChIKeyJYRZRMMYUQLKTQ-IENJSVCTSA-N
MW345.51 g/mol
LogP3.88
Rot. Bonds9

About (6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one

(6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one (PubChem CID 58770094) has the molecular formula C20H27NO2S and a molecular weight of 345.51 g/mol. Its IUPAC name is (6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one.

Molecular Properties

Compound Name(6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one
PubChem CID58770094
Molecular FormulaC20H27NO2S
Molecular Weight345.51 g/mol
Exact Mass345.18
IUPAC Name(6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one
SMILESCCCSCCN1C(=O)CCC[C@@H]1/C=C/C(=O)Cc1ccccc1
InChIInChI=1S/C20H27NO2S/c1-2-14-24-15-13-21-18(9-6-10-20(21)23)11-12-19(22)16-17-7-4-3-5-8-17/h3-5,7-8,11-12,18H,2,6,9-10,13-16H2,1H3/b12-11+/t18-/m1/s1
InChIKeyJYRZRMMYUQLKTQ-IENJSVCTSA-N
XLogP3.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one?
The IUPAC name of (6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one (CID 58770094) is (6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one.
What is the SMILES notation for (6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one?
The canonical SMILES for (6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one is CCCSCCN1C(=O)CCC[C@@H]1/C=C/C(=O)Cc1ccccc1.
What is the InChIKey of (6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one?
The InChIKey is JYRZRMMYUQLKTQ-IENJSVCTSA-N. The full InChI is InChI=1S/C20H27NO2S/c1-2-14-24-15-13-21-18(9-6-10-20(21)23)11-12-19(22)16-17-7-4-3-5-8-17/h3-5,7-8,11-12,18H,2,6,9-10,13-16H2,1H3/b12-11+/t18-/m1/s1.
What are the key properties of (6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one?
(6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one has a molecular weight of 345.51 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[(E)-3-oxo-4-phenylbut-1-enyl]-1-(2-propylsulfanylethyl)piperidin-2-one is sourced from PubChem (CID 58770094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).