5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one

C27H45NOSSn — CID 14395195

IUPAC5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one
SMILESCCCC[Sn](C/C=C/CCN1C(=O)CCC1Sc1ccccc1)(CCCC)CCCC
InChIInChI=1S/C15H18NOS.3C4H9.Sn/c1-2-3-7-12-16-14(17)10-11-15(16)18-13-8-5-4-6-9-13;3*1-3-4-2;/h2-6,8-9,15H,1,7,10-12H2;3*1,3-4H2,2H3;/b3-2+;;;;
InChIKeyIJFIFFLBJLZNGP-KHLYBYSVSA-N
MW550.44 g/mol
LogP8.52
Rot. Bonds16

About 5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one

5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one (PubChem CID 14395195) has the molecular formula C27H45NOSSn and a molecular weight of 550.44 g/mol. Its IUPAC name is 5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one
PubChem CID14395195
Molecular FormulaC27H45NOSSn
Molecular Weight550.44 g/mol
Exact Mass551.22
IUPAC Name5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one
SMILESCCCC[Sn](C/C=C/CCN1C(=O)CCC1Sc1ccccc1)(CCCC)CCCC
InChIInChI=1S/C15H18NOS.3C4H9.Sn/c1-2-3-7-12-16-14(17)10-11-15(16)18-13-8-5-4-6-9-13;3*1-3-4-2;/h2-6,8-9,15H,1,7,10-12H2;3*1,3-4H2,2H3;/b3-2+;;;;
InChIKeyIJFIFFLBJLZNGP-KHLYBYSVSA-N
XLogP8.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.44
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S,6S)-1-butyl-6-phenyl-5-phenylsulfanylpiperidin-2-one
CID 95091827
(5S,6R)-1-butyl-5-(4-methylphenyl)sulfanyl-6-phenylpiperidin-2-one
CID 95091830
(2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
CID 7023522
(2R,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
CID 7094966
1-benzyl-5-heptylpyrrolidin-2-one
CID 71330928
1-butyl-5-tert-butylpyrrolidin-2-one
CID 139951377
4-benzyl-1-butylazetidin-2-one
CID 86190057
N-(1-heptyl-2-oxo-4-phenylsulfanylazetidin-3-yl)acetamide
CID 67635740
(Z)-1-phenyl-6-tributylstannylhex-4-en-3-ol
CID 177410163
5-hydroxy-1-pentylpyrrolidin-2-one
CID 14686205
1-heptyl-5-oxopyrrolidine-2-carboxylic acid
CID 19002593
5-amino-1-butyl-6-pyridin-2-ylpiperidin-2-one
CID 82193429

Frequently Asked Questions

What is the IUPAC name of 5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one?
The IUPAC name of 5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one (CID 14395195) is 5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one.
What is the SMILES notation for 5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one?
The canonical SMILES for 5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one is CCCC[Sn](C/C=C/CCN1C(=O)CCC1Sc1ccccc1)(CCCC)CCCC.
What is the InChIKey of 5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one?
The InChIKey is IJFIFFLBJLZNGP-KHLYBYSVSA-N. The full InChI is InChI=1S/C15H18NOS.3C4H9.Sn/c1-2-3-7-12-16-14(17)10-11-15(16)18-13-8-5-4-6-9-13;3*1-3-4-2;/h2-6,8-9,15H,1,7,10-12H2;3*1,3-4H2,2H3;/b3-2+;;;;.
What are the key properties of 5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one?
5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one has a molecular weight of 550.44 g/mol, XLogP of 8.52, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenylsulfanyl-1-[(E)-5-tributylstannylpent-3-enyl]pyrrolidin-2-one is sourced from PubChem (CID 14395195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).