dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium

C10H16NOS+ — CID 3066675

IUPACdimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium
SMILESC[S+](C)CC#CCN1CCCC1=O
InChIInChI=1S/C10H16NOS/c1-13(2)9-4-3-7-11-8-5-6-10(11)12/h5-9H2,1-2H3/q+1
InChIKeyCWURVHGXDQZKII-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.49
Rot. Bonds2

About dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium

dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium (PubChem CID 3066675) has the molecular formula C10H16NOS+ and a molecular weight of 198.31 g/mol. Its IUPAC name is dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium.

Molecular Properties

Compound Namedimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium
PubChem CID3066675
Molecular FormulaC10H16NOS+
Molecular Weight198.31 g/mol
Exact Mass198.09
IUPAC Namedimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium
SMILESC[S+](C)CC#CCN1CCCC1=O
InChIInChI=1S/C10H16NOS/c1-13(2)9-4-3-7-11-8-5-6-10(11)12/h5-9H2,1-2H3/q+1
InChIKeyCWURVHGXDQZKII-UHFFFAOYSA-N
XLogP0.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium?
The IUPAC name of dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium (CID 3066675) is dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium.
What is the SMILES notation for dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium?
The canonical SMILES for dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium is C[S+](C)CC#CCN1CCCC1=O.
What is the InChIKey of dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium?
The InChIKey is CWURVHGXDQZKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16NOS/c1-13(2)9-4-3-7-11-8-5-6-10(11)12/h5-9H2,1-2H3/q+1.
What are the key properties of dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium?
dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium has a molecular weight of 198.31 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium is sourced from PubChem (CID 3066675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).