4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one

C7H11NOS — CID 90168531

IUPAC4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one
SMILESC=CC1(S)CC(=O)N(C)C1
InChIInChI=1S/C7H11NOS/c1-3-7(10)4-6(9)8(2)5-7/h3,10H,1,4-5H2,2H3
InChIKeyNBDOOWSQSPQIJQ-UHFFFAOYSA-N
MW157.24 g/mol
LogP0.70
Rot. Bonds1

About 4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one

4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one (PubChem CID 90168531) has the molecular formula C7H11NOS and a molecular weight of 157.24 g/mol. Its IUPAC name is 4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one
PubChem CID90168531
Molecular FormulaC7H11NOS
Molecular Weight157.24 g/mol
Exact Mass157.06
IUPAC Name4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one
SMILESC=CC1(S)CC(=O)N(C)C1
InChIInChI=1S/C7H11NOS/c1-3-7(10)4-6(9)8(2)5-7/h3,10H,1,4-5H2,2H3
InChIKeyNBDOOWSQSPQIJQ-UHFFFAOYSA-N
XLogP0.70
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.24
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one (CID 90168531) is 4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one is C=CC1(S)CC(=O)N(C)C1.
What is the InChIKey of 4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one?
The InChIKey is NBDOOWSQSPQIJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NOS/c1-3-7(10)4-6(9)8(2)5-7/h3,10H,1,4-5H2,2H3.
What are the key properties of 4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one?
4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one has a molecular weight of 157.24 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-1-methyl-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 90168531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).