(4S)-1-acetyl-4-sulfanylpyrrolidin-2-one

C6H9NO2S — CID 45086156

IUPAC(4S)-1-acetyl-4-sulfanylpyrrolidin-2-one
SMILESCC(=O)N1C[C@@H](S)CC1=O
InChIInChI=1S/C6H9NO2S/c1-4(8)7-3-5(10)2-6(7)9/h5,10H,2-3H2,1H3/t5-/m0/s1
InChIKeyGVOBHRGIDFSZDF-YFKPBYRVSA-N
MW159.21 g/mol
LogP0.06
Rot. Bonds

About (4S)-1-acetyl-4-sulfanylpyrrolidin-2-one

(4S)-1-acetyl-4-sulfanylpyrrolidin-2-one (PubChem CID 45086156) has the molecular formula C6H9NO2S and a molecular weight of 159.21 g/mol. Its IUPAC name is (4S)-1-acetyl-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-acetyl-4-sulfanylpyrrolidin-2-one
PubChem CID45086156
Molecular FormulaC6H9NO2S
Molecular Weight159.21 g/mol
Exact Mass159.04
IUPAC Name(4S)-1-acetyl-4-sulfanylpyrrolidin-2-one
SMILESCC(=O)N1C[C@@H](S)CC1=O
InChIInChI=1S/C6H9NO2S/c1-4(8)7-3-5(10)2-6(7)9/h5,10H,2-3H2,1H3/t5-/m0/s1
InChIKeyGVOBHRGIDFSZDF-YFKPBYRVSA-N
XLogP0.06
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.21
LogP ≤ 50.06
H-Bond Donors ≤ 51
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 (4S)-1-acetyl-4-sulfanylpyrrolidin-2-one?
The IUPAC name of (4S)-1-acetyl-4-sulfanylpyrrolidin-2-one (CID 45086156) is (4S)-1-acetyl-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for (4S)-1-acetyl-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for (4S)-1-acetyl-4-sulfanylpyrrolidin-2-one is CC(=O)N1C[C@@H](S)CC1=O.
What is the InChIKey of (4S)-1-acetyl-4-sulfanylpyrrolidin-2-one?
The InChIKey is GVOBHRGIDFSZDF-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H9NO2S/c1-4(8)7-3-5(10)2-6(7)9/h5,10H,2-3H2,1H3/t5-/m0/s1.
What are the key properties of (4S)-1-acetyl-4-sulfanylpyrrolidin-2-one?
(4S)-1-acetyl-4-sulfanylpyrrolidin-2-one has a molecular weight of 159.21 g/mol, XLogP of 0.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-acetyl-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 45086156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).