3-methyl-5-sulfanylpyrrolidine-2,4-dione

C5H7NO2S — CID 141241085

IUPAC3-methyl-5-sulfanylpyrrolidine-2,4-dione
SMILESCC1C(=O)NC(S)C1=O
InChIInChI=1S/C5H7NO2S/c1-2-3(7)5(9)6-4(2)8/h2,5,9H,1H3,(H,6,8)
InChIKeyZKOADQJSHOKSGD-UHFFFAOYSA-N
MW145.18 g/mol
LogP-0.42
Rot. Bonds

About 3-methyl-5-sulfanylpyrrolidine-2,4-dione

3-methyl-5-sulfanylpyrrolidine-2,4-dione (PubChem CID 141241085) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 3-methyl-5-sulfanylpyrrolidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-5-sulfanylpyrrolidine-2,4-dione
PubChem CID141241085
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name3-methyl-5-sulfanylpyrrolidine-2,4-dione
SMILESCC1C(=O)NC(S)C1=O
InChIInChI=1S/C5H7NO2S/c1-2-3(7)5(9)6-4(2)8/h2,5,9H,1H3,(H,6,8)
InChIKeyZKOADQJSHOKSGD-UHFFFAOYSA-N
XLogP-0.42
TPSA46.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-methyl-5-sulfanylpyrrolidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,10-dimethyl-3,12-diazatricyclo[6.4.0.02,7]dodecane-4,6,9,11-tetrone
CID 59678488
5-methyl-1-(sulfanylmethyl)imidazolidine-2,4-dione
CID 141156271
5-methyl-1-sulfanylimidazolidine-2,4-dione
CID 141156272
(3S,6S,9R,12S,15S)-3,6,9,12,15-pentamethyl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 102149559
(4R,5R)-5-methyl-4-sulfanylpyrrolidin-2-one
CID 11815391
(2R,5S)-5-methylspiro[1,3-thiazolidine-2,3'-1-azabicyclo[2.2.2]octane]-4-one
CID 767011
(5S,6S)-5,6-dimethylpiperazine-2,3-dione
CID 162361681
5-methyl-2-sulfanyl-2,5-dihydro-1H-pyrimidin-6-one
CID 123506307
4-methyl-3-sulfanylpyrrolidin-2-one
CID 87332414
3,4-dimethylpyrrolidine-2,5-dione
CID 3550866
3-amino-4-methylazetidin-2-one
CID 13155286
1-ethyl-5-methylimidazolidine-2,4-dione
CID 19007953

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-sulfanylpyrrolidine-2,4-dione?
The IUPAC name of 3-methyl-5-sulfanylpyrrolidine-2,4-dione (CID 141241085) is 3-methyl-5-sulfanylpyrrolidine-2,4-dione.
What is the SMILES notation for 3-methyl-5-sulfanylpyrrolidine-2,4-dione?
The canonical SMILES for 3-methyl-5-sulfanylpyrrolidine-2,4-dione is CC1C(=O)NC(S)C1=O.
What is the InChIKey of 3-methyl-5-sulfanylpyrrolidine-2,4-dione?
The InChIKey is ZKOADQJSHOKSGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-2-3(7)5(9)6-4(2)8/h2,5,9H,1H3,(H,6,8).
What are the key properties of 3-methyl-5-sulfanylpyrrolidine-2,4-dione?
3-methyl-5-sulfanylpyrrolidine-2,4-dione has a molecular weight of 145.18 g/mol, XLogP of -0.42, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-sulfanylpyrrolidine-2,4-dione is sourced from PubChem (CID 141241085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).