3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide

C8H12N2O3S — CID 139030455

IUPAC3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCN1C(=O)C[C@H](S)C1=O
InChIInChI=1S/C8H12N2O3S/c1-9-6(11)2-3-10-7(12)4-5(14)8(10)13/h5,14H,2-4H2,1H3,(H,9,11)/t5-/m0/s1
InChIKeyVMWDWAMXTZHPNY-YFKPBYRVSA-N
MW216.26 g/mol
LogP-0.82
Rot. Bonds3

About 3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide

3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide (PubChem CID 139030455) has the molecular formula C8H12N2O3S and a molecular weight of 216.26 g/mol. Its IUPAC name is 3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide
PubChem CID139030455
Molecular FormulaC8H12N2O3S
Molecular Weight216.26 g/mol
Exact Mass216.06
IUPAC Name3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide
SMILESCNC(=O)CCN1C(=O)C[C@H](S)C1=O
InChIInChI=1S/C8H12N2O3S/c1-9-6(11)2-3-10-7(12)4-5(14)8(10)13/h5,14H,2-4H2,1H3,(H,9,11)/t5-/m0/s1
InChIKeyVMWDWAMXTZHPNY-YFKPBYRVSA-N
XLogP-0.82
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide?
The IUPAC name of 3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide (CID 139030455) is 3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide?
The canonical SMILES for 3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide is CNC(=O)CCN1C(=O)C[C@H](S)C1=O.
What is the InChIKey of 3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide?
The InChIKey is VMWDWAMXTZHPNY-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H12N2O3S/c1-9-6(11)2-3-10-7(12)4-5(14)8(10)13/h5,14H,2-4H2,1H3,(H,9,11)/t5-/m0/s1.
What are the key properties of 3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide?
3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide has a molecular weight of 216.26 g/mol, XLogP of -0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,5-dioxo-3-sulfanylpyrrolidin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 139030455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).