1-buta-1,3-dienylpyrrolidin-2-one;thiophene

C12H15NOS — CID 175032170

IUPAC1-buta-1,3-dienylpyrrolidin-2-one;thiophene
SMILESC=CC=CN1CCCC1=O.c1ccsc1
InChIInChI=1S/C8H11NO.C4H4S/c1-2-3-6-9-7-4-5-8(9)10;1-2-4-5-3-1/h2-3,6H,1,4-5,7H2;1-4H
InChIKeyYDKMZMQJXRNUMP-UHFFFAOYSA-N
MW221.33 g/mol
LogP3.06
Rot. Bonds2

About 1-buta-1,3-dienylpyrrolidin-2-one;thiophene

1-buta-1,3-dienylpyrrolidin-2-one;thiophene (PubChem CID 175032170) has the molecular formula C12H15NOS and a molecular weight of 221.33 g/mol. Its IUPAC name is 1-buta-1,3-dienylpyrrolidin-2-one;thiophene.

Molecular Properties

Compound Name1-buta-1,3-dienylpyrrolidin-2-one;thiophene
PubChem CID175032170
Molecular FormulaC12H15NOS
Molecular Weight221.33 g/mol
Exact Mass221.09
IUPAC Name1-buta-1,3-dienylpyrrolidin-2-one;thiophene
SMILESC=CC=CN1CCCC1=O.c1ccsc1
InChIInChI=1S/C8H11NO.C4H4S/c1-2-3-6-9-7-4-5-8(9)10;1-2-4-5-3-1/h2-3,6H,1,4-5,7H2;1-4H
InChIKeyYDKMZMQJXRNUMP-UHFFFAOYSA-N
XLogP3.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dienylpyrrolidin-2-one;thiophene?
The IUPAC name of 1-buta-1,3-dienylpyrrolidin-2-one;thiophene (CID 175032170) is 1-buta-1,3-dienylpyrrolidin-2-one;thiophene.
What is the SMILES notation for 1-buta-1,3-dienylpyrrolidin-2-one;thiophene?
The canonical SMILES for 1-buta-1,3-dienylpyrrolidin-2-one;thiophene is C=CC=CN1CCCC1=O.c1ccsc1.
What is the InChIKey of 1-buta-1,3-dienylpyrrolidin-2-one;thiophene?
The InChIKey is YDKMZMQJXRNUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO.C4H4S/c1-2-3-6-9-7-4-5-8(9)10;1-2-4-5-3-1/h2-3,6H,1,4-5,7H2;1-4H.
What are the key properties of 1-buta-1,3-dienylpyrrolidin-2-one;thiophene?
1-buta-1,3-dienylpyrrolidin-2-one;thiophene has a molecular weight of 221.33 g/mol, XLogP of 3.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dienylpyrrolidin-2-one;thiophene is sourced from PubChem (CID 175032170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).