1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione

C11H16N2O2S — CID 15224774

IUPAC1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(CC#CCN(C)C)C1=O
InChIInChI=1S/C11H16N2O2S/c1-12(2)6-4-5-7-13-10(14)8-9(16-3)11(13)15/h9H,6-8H2,1-3H3
InChIKeyQIZABIQTIRSOAN-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.04
Rot. Bonds3

About 1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione

1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione (PubChem CID 15224774) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione
PubChem CID15224774
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(CC#CCN(C)C)C1=O
InChIInChI=1S/C11H16N2O2S/c1-12(2)6-4-5-7-13-10(14)8-9(16-3)11(13)15/h9H,6-8H2,1-3H3
InChIKeyQIZABIQTIRSOAN-UHFFFAOYSA-N
XLogP0.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride
CID 45266268
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-oxo-1-pyrrolidinyl)-2-butynyl)-, perchlorate
CID 3066674
Sulfonium, dimethyl(4-(2,5-dioxo-1-pyrrolidinyl)-2-butynyl)-, perchlorate
CID 3066678
Thiophenium, tetrahydro-1-(4-(2,5-dioxo-1-pyrrolidinyl)-2-butynyl)-, perchlorate
CID 3066680
3-[(2-Aminoethyl)sulfanyl]-1-ethylpyrrolidine-2,5-dione
CID 43638417
1-Methyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 15305425
4-(Methylsulfanyl)-1-(pyrrolidin-1-yl)butan-1-one
CID 84324723

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione?
The IUPAC name of 1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione (CID 15224774) is 1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione is CSC1CC(=O)N(CC#CCN(C)C)C1=O.
What is the InChIKey of 1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione?
The InChIKey is QIZABIQTIRSOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-12(2)6-4-5-7-13-10(14)8-9(16-3)11(13)15/h9H,6-8H2,1-3H3.
What are the key properties of 1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione?
1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione has a molecular weight of 240.33 g/mol, XLogP of 0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)but-2-ynyl]-3-methylsulfanylpyrrolidine-2,5-dione is sourced from PubChem (CID 15224774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).