4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one

C11H21NO2S — CID 141416590

IUPAC4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one
SMILESCC(C)CC(S)CCC1NC(=O)CC1O
InChIInChI=1S/C11H21NO2S/c1-7(2)5-8(15)3-4-9-10(13)6-11(14)12-9/h7-10,13,15H,3-6H2,1-2H3,(H,12,14)
InChIKeyYPIUABQEZISZIK-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.36
Rot. Bonds5

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

4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one (PubChem CID 141416590) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one
PubChem CID141416590
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one
SMILESCC(C)CC(S)CCC1NC(=O)CC1O
InChIInChI=1S/C11H21NO2S/c1-7(2)5-8(15)3-4-9-10(13)6-11(14)12-9/h7-10,13,15H,3-6H2,1-2H3,(H,12,14)
InChIKeyYPIUABQEZISZIK-UHFFFAOYSA-N
XLogP1.36
TPSA49.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one?
The IUPAC name of 4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one (CID 141416590) is 4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one.
What is the SMILES notation for 4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one?
The canonical SMILES for 4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one is CC(C)CC(S)CCC1NC(=O)CC1O.
What is the InChIKey of 4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one?
The InChIKey is YPIUABQEZISZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-7(2)5-8(15)3-4-9-10(13)6-11(14)12-9/h7-10,13,15H,3-6H2,1-2H3,(H,12,14).
What are the key properties of 4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one?
4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one has a molecular weight of 231.36 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-(5-methyl-3-sulfanylhexyl)pyrrolidin-2-one is sourced from PubChem (CID 141416590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).