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

C13H23NO3S — CID 141416579

IUPAC3-acetyl-4-hydroxy-5-(5-sulfanylheptyl)pyrrolidin-2-one
SMILESCCC(S)CCCCC1NC(=O)C(C(C)=O)C1O
InChIInChI=1S/C13H23NO3S/c1-3-9(18)6-4-5-7-10-12(16)11(8(2)15)13(17)14-10/h9-12,16,18H,3-7H2,1-2H3,(H,14,17)
InChIKeyHMDIHVVYOLWHNQ-UHFFFAOYSA-N
MW273.40 g/mol
LogP1.32
Rot. Bonds7

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

3-acetyl-4-hydroxy-5-(5-sulfanylheptyl)pyrrolidin-2-one (PubChem CID 141416579) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-5-(5-sulfanylheptyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-5-(5-sulfanylheptyl)pyrrolidin-2-one
PubChem CID141416579
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name3-acetyl-4-hydroxy-5-(5-sulfanylheptyl)pyrrolidin-2-one
SMILESCCC(S)CCCCC1NC(=O)C(C(C)=O)C1O
InChIInChI=1S/C13H23NO3S/c1-3-9(18)6-4-5-7-10-12(16)11(8(2)15)13(17)14-10/h9-12,16,18H,3-7H2,1-2H3,(H,14,17)
InChIKeyHMDIHVVYOLWHNQ-UHFFFAOYSA-N
XLogP1.32
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(5-sulfanylheptyl)pyrrolidin-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-5-(5-sulfanylheptyl)pyrrolidin-2-one (CID 141416579) is 3-acetyl-4-hydroxy-5-(5-sulfanylheptyl)pyrrolidin-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-5-(5-sulfanylheptyl)pyrrolidin-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-5-(5-sulfanylheptyl)pyrrolidin-2-one is CCC(S)CCCCC1NC(=O)C(C(C)=O)C1O.
What is the InChIKey of 3-acetyl-4-hydroxy-5-(5-sulfanylheptyl)pyrrolidin-2-one?
The InChIKey is HMDIHVVYOLWHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-9(18)6-4-5-7-10-12(16)11(8(2)15)13(17)14-10/h9-12,16,18H,3-7H2,1-2H3,(H,14,17).
What are the key properties of 3-acetyl-4-hydroxy-5-(5-sulfanylheptyl)pyrrolidin-2-one?
3-acetyl-4-hydroxy-5-(5-sulfanylheptyl)pyrrolidin-2-one has a molecular weight of 273.40 g/mol, XLogP of 1.32, 7 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-(5-sulfanylheptyl)pyrrolidin-2-one is sourced from PubChem (CID 141416579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).