3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one

C11H19NO3S — CID 141416585

IUPAC3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one
SMILESCC(=O)C1C(=O)NC(CC(S)C(C)C)C1O
InChIInChI=1S/C11H19NO3S/c1-5(2)8(16)4-7-10(14)9(6(3)13)11(15)12-7/h5,7-10,14,16H,4H2,1-3H3,(H,12,15)
InChIKeyVJIZEMRLIVJIST-UHFFFAOYSA-N
MW245.34 g/mol
LogP0.40
Rot. Bonds4

About 3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one

3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one (PubChem CID 141416585) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one
PubChem CID141416585
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one
SMILESCC(=O)C1C(=O)NC(CC(S)C(C)C)C1O
InChIInChI=1S/C11H19NO3S/c1-5(2)8(16)4-7-10(14)9(6(3)13)11(15)12-7/h5,7-10,14,16H,4H2,1-3H3,(H,12,15)
InChIKeyVJIZEMRLIVJIST-UHFFFAOYSA-N
XLogP0.40
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one (CID 141416585) is 3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one is CC(=O)C1C(=O)NC(CC(S)C(C)C)C1O.
What is the InChIKey of 3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one?
The InChIKey is VJIZEMRLIVJIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-5(2)8(16)4-7-10(14)9(6(3)13)11(15)12-7/h5,7-10,14,16H,4H2,1-3H3,(H,12,15).
What are the key properties of 3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one?
3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one has a molecular weight of 245.34 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-hydroxy-5-(3-methyl-2-sulfanylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 141416585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).