3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one

C14H25NO3S — CID 141416591

IUPAC3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one
SMILESCCCCC(S)CCCC1NC(=O)C(C(C)=O)C1O
InChIInChI=1S/C14H25NO3S/c1-3-4-6-10(19)7-5-8-11-13(17)12(9(2)16)14(18)15-11/h10-13,17,19H,3-8H2,1-2H3,(H,15,18)
InChIKeyZLTKUEFBOWYFIJ-UHFFFAOYSA-N
MW287.42 g/mol
LogP1.71
Rot. Bonds8

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

3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one (PubChem CID 141416591) has the molecular formula C14H25NO3S and a molecular weight of 287.42 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one
PubChem CID141416591
Molecular FormulaC14H25NO3S
Molecular Weight287.42 g/mol
Exact Mass287.16
IUPAC Name3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one
SMILESCCCCC(S)CCCC1NC(=O)C(C(C)=O)C1O
InChIInChI=1S/C14H25NO3S/c1-3-4-6-10(19)7-5-8-11-13(17)12(9(2)16)14(18)15-11/h10-13,17,19H,3-8H2,1-2H3,(H,15,18)
InChIKeyZLTKUEFBOWYFIJ-UHFFFAOYSA-N
XLogP1.71
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 51.71
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'}

Analyze 3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one (CID 141416591) is 3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one is CCCCC(S)CCCC1NC(=O)C(C(C)=O)C1O.
What is the InChIKey of 3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one?
The InChIKey is ZLTKUEFBOWYFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-3-4-6-10(19)7-5-8-11-13(17)12(9(2)16)14(18)15-11/h10-13,17,19H,3-8H2,1-2H3,(H,15,18).
What are the key properties of 3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one?
3-acetyl-4-hydroxy-5-(4-sulfanyloctyl)pyrrolidin-2-one has a molecular weight of 287.42 g/mol, XLogP of 1.71, 8 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-(4-sulfanyloctyl)pyrrolidin-2-one is sourced from PubChem (CID 141416591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).