trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium

C12H19N2O2S+ — CID 18966532

IUPACtrimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium
SMILESCSC1CC(=O)N(CC#CC[N+](C)(C)C)C1=O
InChIInChI=1S/C12H19N2O2S/c1-14(2,3)8-6-5-7-13-11(15)9-10(17-4)12(13)16/h10H,7-9H2,1-4H3/q+1
InChIKeyCOIHYWBOALFLDC-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.19
Rot. Bonds3

About trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium

trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium (PubChem CID 18966532) has the molecular formula C12H19N2O2S+ and a molecular weight of 255.36 g/mol. Its IUPAC name is trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium
PubChem CID18966532
Molecular FormulaC12H19N2O2S+
Molecular Weight255.36 g/mol
Exact Mass255.12
IUPAC Nametrimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium
SMILESCSC1CC(=O)N(CC#CC[N+](C)(C)C)C1=O
InChIInChI=1S/C12H19N2O2S/c1-14(2,3)8-6-5-7-13-11(15)9-10(17-4)12(13)16/h10H,7-9H2,1-4H3/q+1
InChIKeyCOIHYWBOALFLDC-UHFFFAOYSA-N
XLogP0.19
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium?
The IUPAC name of trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium (CID 18966532) is trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium.
What is the SMILES notation for trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium?
The canonical SMILES for trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium is CSC1CC(=O)N(CC#CC[N+](C)(C)C)C1=O.
What is the InChIKey of trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium?
The InChIKey is COIHYWBOALFLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N2O2S/c1-14(2,3)8-6-5-7-13-11(15)9-10(17-4)12(13)16/h10H,7-9H2,1-4H3/q+1.
What are the key properties of trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium?
trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium has a molecular weight of 255.36 g/mol, XLogP of 0.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)but-2-ynyl]azanium is sourced from PubChem (CID 18966532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).