1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one

C14H17NOS — CID 86013925

IUPAC1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one
SMILESC=CCCN1C(=O)CCC1Sc1ccccc1
InChIInChI=1S/C14H17NOS/c1-2-3-11-15-13(16)9-10-14(15)17-12-7-5-4-6-8-12/h2,4-8,14H,1,3,9-11H2
InChIKeyNUBOUVCJDKJXKB-UHFFFAOYSA-N
MW247.36 g/mol
LogP3.30
Rot. Bonds5

About 1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one

1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one (PubChem CID 86013925) has the molecular formula C14H17NOS and a molecular weight of 247.36 g/mol. Its IUPAC name is 1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one
PubChem CID86013925
Molecular FormulaC14H17NOS
Molecular Weight247.36 g/mol
Exact Mass247.10
IUPAC Name1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one
SMILESC=CCCN1C(=O)CCC1Sc1ccccc1
InChIInChI=1S/C14H17NOS/c1-2-3-11-15-13(16)9-10-14(15)17-12-7-5-4-6-8-12/h2,4-8,14H,1,3,9-11H2
InChIKeyNUBOUVCJDKJXKB-UHFFFAOYSA-N
XLogP3.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one?
The IUPAC name of 1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one (CID 86013925) is 1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one?
The canonical SMILES for 1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one is C=CCCN1C(=O)CCC1Sc1ccccc1.
What is the InChIKey of 1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one?
The InChIKey is NUBOUVCJDKJXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NOS/c1-2-3-11-15-13(16)9-10-14(15)17-12-7-5-4-6-8-12/h2,4-8,14H,1,3,9-11H2.
What are the key properties of 1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one?
1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one has a molecular weight of 247.36 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-5-phenylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 86013925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).