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

C10H14ClNO2S — CID 45266300

IUPAC4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride
SMILESC[S+](C)CC#CCN1C(=O)CCC1=O.[Cl-]
InChIInChI=1S/C10H14NO2S.ClH/c1-14(2)8-4-3-7-11-9(12)5-6-10(11)13;/h5-8H2,1-2H3;1H/q+1;/p-1
InChIKeySNONJJUMCAPGAJ-UHFFFAOYSA-M
MW247.75 g/mol
LogP-2.98
Rot. Bonds2

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

4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride (PubChem CID 45266300) has the molecular formula C10H14ClNO2S and a molecular weight of 247.75 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride.

Molecular Properties

Compound Name4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride
PubChem CID45266300
Molecular FormulaC10H14ClNO2S
Molecular Weight247.75 g/mol
Exact Mass247.04
IUPAC Name4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride
SMILESC[S+](C)CC#CCN1C(=O)CCC1=O.[Cl-]
InChIInChI=1S/C10H14NO2S.ClH/c1-14(2)8-4-3-7-11-9(12)5-6-10(11)13;/h5-8H2,1-2H3;1H/q+1;/p-1
InChIKeySNONJJUMCAPGAJ-UHFFFAOYSA-M
XLogP-2.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.75
LogP ≤ 5-2.98
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride?
The IUPAC name of 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride (CID 45266300) is 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride.
What is the SMILES notation for 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride?
The canonical SMILES for 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride is C[S+](C)CC#CCN1C(=O)CCC1=O.[Cl-].
What is the InChIKey of 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride?
The InChIKey is SNONJJUMCAPGAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14NO2S.ClH/c1-14(2)8-4-3-7-11-9(12)5-6-10(11)13;/h5-8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride?
4-(2,5-dioxopyrrolidin-1-yl)but-2-ynyl-dimethylsulfanium chloride has a molecular weight of 247.75 g/mol, XLogP of -2.98, 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 chloride is sourced from PubChem (CID 45266300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).