1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one

C9H13NOS — CID 91398056

IUPAC1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one
SMILESC=CC(=C)N1CC(SC)CC1=O
InChIInChI=1S/C9H13NOS/c1-4-7(2)10-6-8(12-3)5-9(10)11/h4,8H,1-2,5-6H2,3H3
InChIKeyYUQGUPAPCOMNND-UHFFFAOYSA-N
MW183.28 g/mol
LogP1.65
Rot. Bonds3

About 1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one

1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one (PubChem CID 91398056) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one
PubChem CID91398056
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one
SMILESC=CC(=C)N1CC(SC)CC1=O
InChIInChI=1S/C9H13NOS/c1-4-7(2)10-6-8(12-3)5-9(10)11/h4,8H,1-2,5-6H2,3H3
InChIKeyYUQGUPAPCOMNND-UHFFFAOYSA-N
XLogP1.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 51.65
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-dien-2-yl-4-methylsulfanylpyrrolidin-2-one?
The IUPAC name of 1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one (CID 91398056) is 1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one?
The canonical SMILES for 1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one is C=CC(=C)N1CC(SC)CC1=O.
What is the InChIKey of 1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one?
The InChIKey is YUQGUPAPCOMNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-4-7(2)10-6-8(12-3)5-9(10)11/h4,8H,1-2,5-6H2,3H3.
What are the key properties of 1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one?
1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one has a molecular weight of 183.28 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yl-4-methylsulfanylpyrrolidin-2-one is sourced from PubChem (CID 91398056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).