4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium

C10H14NO2S+ — CID 3066679

IUPAC4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium
SMILESC[S+](C)CC#CCN1C(=O)CCC1=O
InChIInChI=1S/C10H14NO2S/c1-14(2)8-4-3-7-11-9(12)5-6-10(11)13/h5-8H2,1-2H3/q+1
InChIKeyKRUUUWIBMFANAB-UHFFFAOYSA-N
MW212.29 g/mol
LogP0.02
Rot. Bonds2

About 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium

4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium (PubChem CID 3066679) has the molecular formula C10H14NO2S+ and a molecular weight of 212.29 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium
PubChem CID3066679
Molecular FormulaC10H14NO2S+
Molecular Weight212.29 g/mol
Exact Mass212.07
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium
SMILESC[S+](C)CC#CCN1C(=O)CCC1=O
InChIInChI=1S/C10H14NO2S/c1-14(2)8-4-3-7-11-9(12)5-6-10(11)13/h5-8H2,1-2H3/q+1
InChIKeyKRUUUWIBMFANAB-UHFFFAOYSA-N
XLogP0.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'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
S-(1-Methyl-2,5-dioxopyrrolidin-3-yl) ethanethioate
CID 3056964
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
1-Methyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 15305425
1-Ethyl-3-sulfanylpyrrolidine-2,5-dione
CID 59818988
1-[2-(Ethylthio)ethyl]-2-pyrrolidinone
CID 20458704
1-(2-Sulfanylethyl)pyrrolidine-2,5-dione
CID 22016357
1-(Fluoromethyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 139393627

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium (CID 3066679) is 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium is C[S+](C)CC#CCN1C(=O)CCC1=O.
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium?
The InChIKey is KRUUUWIBMFANAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO2S/c1-14(2)8-4-3-7-11-9(12)5-6-10(11)13/h5-8H2,1-2H3/q+1.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium?
4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium has a molecular weight of 212.29 g/mol, XLogP of 0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium is sourced from PubChem (CID 3066679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).