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

C9H15NO3S — CID 141416584

IUPAC3-acetyl-4-hydroxy-5-(3-sulfanylpropyl)pyrrolidin-2-one
SMILESCC(=O)C1C(=O)NC(CCCS)C1O
InChIInChI=1S/C9H15NO3S/c1-5(11)7-8(12)6(3-2-4-14)10-9(7)13/h6-8,12,14H,2-4H2,1H3,(H,10,13)
InChIKeyKTZCOMOOQBOYRW-UHFFFAOYSA-N
MW217.29 g/mol
LogP-0.24
Rot. Bonds4

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

3-acetyl-4-hydroxy-5-(3-sulfanylpropyl)pyrrolidin-2-one (PubChem CID 141416584) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-5-(3-sulfanylpropyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-5-(3-sulfanylpropyl)pyrrolidin-2-one
PubChem CID141416584
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name3-acetyl-4-hydroxy-5-(3-sulfanylpropyl)pyrrolidin-2-one
SMILESCC(=O)C1C(=O)NC(CCCS)C1O
InChIInChI=1S/C9H15NO3S/c1-5(11)7-8(12)6(3-2-4-14)10-9(7)13/h6-8,12,14H,2-4H2,1H3,(H,10,13)
InChIKeyKTZCOMOOQBOYRW-UHFFFAOYSA-N
XLogP-0.24
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 5-0.24
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-sulfanylpropyl)pyrrolidin-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-5-(3-sulfanylpropyl)pyrrolidin-2-one (CID 141416584) is 3-acetyl-4-hydroxy-5-(3-sulfanylpropyl)pyrrolidin-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-5-(3-sulfanylpropyl)pyrrolidin-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-5-(3-sulfanylpropyl)pyrrolidin-2-one is CC(=O)C1C(=O)NC(CCCS)C1O.
What is the InChIKey of 3-acetyl-4-hydroxy-5-(3-sulfanylpropyl)pyrrolidin-2-one?
The InChIKey is KTZCOMOOQBOYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-5(11)7-8(12)6(3-2-4-14)10-9(7)13/h6-8,12,14H,2-4H2,1H3,(H,10,13).
What are the key properties of 3-acetyl-4-hydroxy-5-(3-sulfanylpropyl)pyrrolidin-2-one?
3-acetyl-4-hydroxy-5-(3-sulfanylpropyl)pyrrolidin-2-one has a molecular weight of 217.29 g/mol, XLogP of -0.24, 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-sulfanylpropyl)pyrrolidin-2-one is sourced from PubChem (CID 141416584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).