1-butyl-3-methylsulfanylpyrrolidine-2,5-dione

C9H15NO2S — CID 58493179

IUPAC1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCCCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C9H15NO2S/c1-3-4-5-10-8(11)6-7(13-2)9(10)12/h7H,3-6H2,1-2H3
InChIKeyLGGJKPWMTGDTQQ-UHFFFAOYSA-N
MW201.29 g/mol
LogP1.28
Rot. Bonds4

About 1-butyl-3-methylsulfanylpyrrolidine-2,5-dione

1-butyl-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 58493179) has the molecular formula C9H15NO2S and a molecular weight of 201.29 g/mol. Its IUPAC name is 1-butyl-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
PubChem CID58493179
Molecular FormulaC9H15NO2S
Molecular Weight201.29 g/mol
Exact Mass201.08
IUPAC Name1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCCCCN1C(=O)CC(SC)C1=O
InChIInChI=1S/C9H15NO2S/c1-3-4-5-10-8(11)6-7(13-2)9(10)12/h7H,3-6H2,1-2H3
InChIKeyLGGJKPWMTGDTQQ-UHFFFAOYSA-N
XLogP1.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,5-Dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride
CID 45266300
3,3'-Sulfanediylbis(1-ethylpyrrolidine-2,5-dione)
CID 270424
S-(1-Methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate
CID 3056964
1-Butyl-3-(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanylpyrrolidine-2,5-dione
CID 229033
1-[4-(Thiolan-1-ium-1-yl)but-2-ynyl]pyrrolidine-2,5-dione chloride
CID 45266299
Sulfonium, dimethyl(4-(2,5-dioxo-1-pyrrolidinyl)-2-butynyl)-, perchlorate
CID 3066678
3-(Methylsulfanyl)-1-(pyrrolidin-1-yl)propan-1-one
CID 60635073
3-(2-Oxopyrrolidin-1-yl)propyl thiocyanate
CID 44384959
1-Methyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 15305425
4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one
CID 84324723
2,5-Pyrrolidinedione, 3-mercapto-1-methyl-
CID 21153386
Acetic 2-(2,5-dioxopyrrolidin-1-yl)acetic thioanhydride
CID 11241369

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-butyl-3-methylsulfanylpyrrolidine-2,5-dione (CID 58493179) is 1-butyl-3-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-butyl-3-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-butyl-3-methylsulfanylpyrrolidine-2,5-dione is CCCCN1C(=O)CC(SC)C1=O.
What is the InChIKey of 1-butyl-3-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is LGGJKPWMTGDTQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S/c1-3-4-5-10-8(11)6-7(13-2)9(10)12/h7H,3-6H2,1-2H3.
What are the key properties of 1-butyl-3-methylsulfanylpyrrolidine-2,5-dione?
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 201.29 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 58493179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).