3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one

C10H17NO3S — CID 141416658

IUPAC3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one
SMILESCCCC(S)C1NC(=O)C(C(C)=O)C1O
InChIInChI=1S/C10H17NO3S/c1-3-4-6(15)8-9(13)7(5(2)12)10(14)11-8/h6-9,13,15H,3-4H2,1-2H3,(H,11,14)
InChIKeyUTLKPBIDLXIIPE-UHFFFAOYSA-N
MW231.32 g/mol
LogP0.15
Rot. Bonds4

About 3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one

3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one (PubChem CID 141416658) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one
PubChem CID141416658
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Name3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one
SMILESCCCC(S)C1NC(=O)C(C(C)=O)C1O
InChIInChI=1S/C10H17NO3S/c1-3-4-6(15)8-9(13)7(5(2)12)10(14)11-8/h6-9,13,15H,3-4H2,1-2H3,(H,11,14)
InChIKeyUTLKPBIDLXIIPE-UHFFFAOYSA-N
XLogP0.15
TPSA66.40 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 50.15
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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Related Compounds

3-Acetyl-4-hydroxy-5-(2-methylpropyl)pyrrolidin-2-one
CID 59842041
3-Acetyl-5-butan-2-yl-4-hydroxypyrrolidin-2-one
CID 59842042
(2S,3R)-3-hydroxy-2-methyl-3-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]propanamide
CID 59885096
(3S)-3-[(R)-hydroxy-[(2S,4S)-4-sulfanylpyrrolidin-2-yl]methyl]pyrrolidin-2-one
CID 59885097
4-Hydroxy-3-pentylpyrrolidin-2-one
CID 67824798
3-Acetyl-4-hydroxy-5-propan-2-ylpyrrolidin-2-one
CID 141342333
3-Acetyl-5-ethyl-4-hydroxypyrrolidin-2-one
CID 141361110
3-Acetyl-4-hydroxy-5-(1-sulfanylpropyl)pyrrolidin-2-one
CID 141416575
3-Acetyl-4-hydroxy-5-(2-methyl-1-sulfanylpropyl)pyrrolidin-2-one
CID 141416576
3-Acetyl-4-hydroxy-5-(5-methyl-4-sulfanylhexyl)pyrrolidin-2-one
CID 141416577
3-Acetyl-4-hydroxy-5-(5-sulfanylheptyl)pyrrolidin-2-one
CID 141416579
3-Acetyl-4-hydroxy-5-(3-sulfanylheptyl)pyrrolidin-2-one
CID 141416582

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one?
The IUPAC name of 3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one (CID 141416658) is 3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one?
The canonical SMILES for 3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one is CCCC(S)C1NC(=O)C(C(C)=O)C1O.
What is the InChIKey of 3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one?
The InChIKey is UTLKPBIDLXIIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3S/c1-3-4-6(15)8-9(13)7(5(2)12)10(14)11-8/h6-9,13,15H,3-4H2,1-2H3,(H,11,14).
What are the key properties of 3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one?
3-acetyl-4-hydroxy-5-(1-sulfanylbutyl)pyrrolidin-2-one has a molecular weight of 231.32 g/mol, XLogP of 0.15, 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-(1-sulfanylbutyl)pyrrolidin-2-one is sourced from PubChem (CID 141416658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).