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

C10H16ClNOS — CID 45266268

IUPACdimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride
SMILESC[S+](C)CC#CCN1CCCC1=O.[Cl-]
InChIInChI=1S/C10H16NOS.ClH/c1-13(2)9-4-3-7-11-8-5-6-10(11)12;/h5-9H2,1-2H3;1H/q+1;/p-1
InChIKeyZVQFEBJNLHSIEM-UHFFFAOYSA-M
MW233.76 g/mol
LogP-2.51
Rot. Bonds2

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

dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride (PubChem CID 45266268) has the molecular formula C10H16ClNOS and a molecular weight of 233.76 g/mol. Its IUPAC name is dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride.

Molecular Properties

Compound Namedimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride
PubChem CID45266268
Molecular FormulaC10H16ClNOS
Molecular Weight233.76 g/mol
Exact Mass233.06
IUPAC Namedimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride
SMILESC[S+](C)CC#CCN1CCCC1=O.[Cl-]
InChIInChI=1S/C10H16NOS.ClH/c1-13(2)9-4-3-7-11-8-5-6-10(11)12;/h5-9H2,1-2H3;1H/q+1;/p-1
InChIKeyZVQFEBJNLHSIEM-UHFFFAOYSA-M
XLogP-2.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.76
LogP ≤ 5-2.51
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 chloride?
The IUPAC name of dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride (CID 45266268) is dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride.
What is the SMILES notation for dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride?
The canonical SMILES for dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride is C[S+](C)CC#CCN1CCCC1=O.[Cl-].
What is the InChIKey of dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride?
The InChIKey is ZVQFEBJNLHSIEM-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16NOS.ClH/c1-13(2)9-4-3-7-11-8-5-6-10(11)12;/h5-9H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride?
dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium chloride has a molecular weight of 233.76 g/mol, XLogP of -2.51, 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 chloride is sourced from PubChem (CID 45266268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).