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

C5H7NO2S — CID 159261890

IUPAC3-methyl-3-sulfanylpyrrolidine-2,5-dione
SMILESCC1(S)CC(=O)NC1=O
InChIInChI=1S/C5H7NO2S/c1-5(9)2-3(7)6-4(5)8/h9H,2H2,1H3,(H,6,7,8)
InChIKeyKWPPUFXCUSQFLC-UHFFFAOYSA-N
MW145.18 g/mol
LogP-0.28
Rot. Bonds

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

3-methyl-3-sulfanylpyrrolidine-2,5-dione (PubChem CID 159261890) has the molecular formula C5H7NO2S and a molecular weight of 145.18 g/mol. Its IUPAC name is 3-methyl-3-sulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methyl-3-sulfanylpyrrolidine-2,5-dione
PubChem CID159261890
Molecular FormulaC5H7NO2S
Molecular Weight145.18 g/mol
Exact Mass145.02
IUPAC Name3-methyl-3-sulfanylpyrrolidine-2,5-dione
SMILESCC1(S)CC(=O)NC1=O
InChIInChI=1S/C5H7NO2S/c1-5(9)2-3(7)6-4(5)8/h9H,2H2,1H3,(H,6,7,8)
InChIKeyKWPPUFXCUSQFLC-UHFFFAOYSA-N
XLogP-0.28
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 ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7,7,9,9-tetramethyl-2-azaspiro[4.5]decane-1,3-dione
CID 112682590
calcium;3-ethyl-3-methylpyrrolidine-2,5-dione;hydride
CID 173338216
potassium;3-ethyl-3-methylpyrrolidine-2,5-dione;hydride
CID 173254266
2-aza-8-azoniaspiro[4.5]decane-1,3-dione
CID 143722257
3-(3-aminopropyl)-3-methylpyrrolidine-2,5-dione
CID 23162784
3,3-bis(2-methylprop-1-enyl)pyrrolidine-2,5-dione
CID 70395291
3,3-bis(hydroxymethyl)pyrrolidine-2,5-dione
CID 70519148
3-benzhydryl-3-methylpyrrolidine-2,5-dione
CID 43155393
3-(2,5-dimethylfuran-3-yl)-3-methylpyrrolidine-2,5-dione
CID 43155390
3-methyl-3-pyridin-2-ylpyrrolidine-2,5-dione
CID 43155363
4,4-dimethyl-2-thia-9-azaspiro[5.5]undecane-8,10-dione
CID 79947309
1,6-dimethyl-1-sulfanyl-2,4-dihydropyrido[3,2-f][1,8]naphthyridin-3-one
CID 88624545

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-sulfanylpyrrolidine-2,5-dione?
The IUPAC name of 3-methyl-3-sulfanylpyrrolidine-2,5-dione (CID 159261890) is 3-methyl-3-sulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 3-methyl-3-sulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 3-methyl-3-sulfanylpyrrolidine-2,5-dione is CC1(S)CC(=O)NC1=O.
What is the InChIKey of 3-methyl-3-sulfanylpyrrolidine-2,5-dione?
The InChIKey is KWPPUFXCUSQFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2S/c1-5(9)2-3(7)6-4(5)8/h9H,2H2,1H3,(H,6,7,8).
What are the key properties of 3-methyl-3-sulfanylpyrrolidine-2,5-dione?
3-methyl-3-sulfanylpyrrolidine-2,5-dione has a molecular weight of 145.18 g/mol, XLogP of -0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-sulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 159261890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).