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

C10H14ClNO6S — CID 3066678

IUPAC4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate
SMILESC[S+](C)CC#CCN1C(=O)CCC1=O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H14NO2S.ClHO4/c1-14(2)8-4-3-7-11-9(12)5-6-10(11)13;2-1(3,4)5/h5-8H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFCJVTSOLKFHFLA-UHFFFAOYSA-M
MW311.74 g/mol
LogP-4.74
Rot. Bonds2

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

4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate (PubChem CID 3066678) has the molecular formula C10H14ClNO6S and a molecular weight of 311.74 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate
PubChem CID3066678
Molecular FormulaC10H14ClNO6S
Molecular Weight311.74 g/mol
Exact Mass311.02
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate
SMILESC[S+](C)CC#CCN1C(=O)CCC1=O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H14NO2S.ClHO4/c1-14(2)8-4-3-7-11-9(12)5-6-10(11)13;2-1(3,4)5/h5-8H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyFCJVTSOLKFHFLA-UHFFFAOYSA-M
XLogP-4.74
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.74
LogP ≤ 5-4.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate (CID 3066678) is 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate is C[S+](C)CC#CCN1C(=O)CCC1=O.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate?
The InChIKey is FCJVTSOLKFHFLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14NO2S.ClHO4/c1-14(2)8-4-3-7-11-9(12)5-6-10(11)13;2-1(3,4)5/h5-8H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate?
4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate has a molecular weight of 311.74 g/mol, XLogP of -4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium perchlorate is sourced from PubChem (CID 3066678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).