1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one

C23H19NOS — CID 45028782

IUPAC1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one
SMILESCSc1ccccc1C#C/C=C\C#Cc1ccccc1N1CCCC1=O
InChIInChI=1S/C23H19NOS/c1-26-22-16-9-7-14-20(22)13-5-3-2-4-11-19-12-6-8-15-21(19)24-18-10-17-23(24)25/h2-3,6-9,12,14-16H,10,17-18H2,1H3/b3-2-
InChIKeyAGWLYCRMGHXGFZ-IHWYPQMZSA-N
MW357.48 g/mol
LogP4.49
Rot. Bonds2

About 1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one

1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one (PubChem CID 45028782) has the molecular formula C23H19NOS and a molecular weight of 357.48 g/mol. Its IUPAC name is 1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one
PubChem CID45028782
Molecular FormulaC23H19NOS
Molecular Weight357.48 g/mol
Exact Mass357.12
IUPAC Name1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one
SMILESCSc1ccccc1C#C/C=C\C#Cc1ccccc1N1CCCC1=O
InChIInChI=1S/C23H19NOS/c1-26-22-16-9-7-14-20(22)13-5-3-2-4-11-19-12-6-8-15-21(19)24-18-10-17-23(24)25/h2-3,6-9,12,14-16H,10,17-18H2,1H3/b3-2-
InChIKeyAGWLYCRMGHXGFZ-IHWYPQMZSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one (CID 45028782) is 1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one is CSc1ccccc1C#C/C=C\C#Cc1ccccc1N1CCCC1=O.
What is the InChIKey of 1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one?
The InChIKey is AGWLYCRMGHXGFZ-IHWYPQMZSA-N. The full InChI is InChI=1S/C23H19NOS/c1-26-22-16-9-7-14-20(22)13-5-3-2-4-11-19-12-6-8-15-21(19)24-18-10-17-23(24)25/h2-3,6-9,12,14-16H,10,17-18H2,1H3/b3-2-.
What are the key properties of 1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one?
1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one has a molecular weight of 357.48 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(Z)-6-(2-methylsulfanylphenyl)hex-3-en-1,5-diynyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 45028782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).