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

C10H16ClNO5S — CID 3066674

IUPACdimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium perchlorate
SMILESC[S+](C)CC#CCN1CCCC1=O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H16NOS.ClHO4/c1-13(2)9-4-3-7-11-8-5-6-10(11)12;2-1(3,4)5/h5-9H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyLXTQNTCIXNHFJL-UHFFFAOYSA-M
MW297.76 g/mol
LogP-4.27
Rot. Bonds2

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

dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium perchlorate (PubChem CID 3066674) has the molecular formula C10H16ClNO5S and a molecular weight of 297.76 g/mol. Its IUPAC name is dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium perchlorate.

Molecular Properties

Compound Namedimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium perchlorate
PubChem CID3066674
Molecular FormulaC10H16ClNO5S
Molecular Weight297.76 g/mol
Exact Mass297.04
IUPAC Namedimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium perchlorate
SMILESC[S+](C)CC#CCN1CCCC1=O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C10H16NOS.ClHO4/c1-13(2)9-4-3-7-11-8-5-6-10(11)12;2-1(3,4)5/h5-9H2,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyLXTQNTCIXNHFJL-UHFFFAOYSA-M
XLogP-4.27
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 5-4.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 perchlorate?
The IUPAC name of dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium perchlorate (CID 3066674) is dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium perchlorate.
What is the SMILES notation for dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium perchlorate?
The canonical SMILES for dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium perchlorate is C[S+](C)CC#CCN1CCCC1=O.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium perchlorate?
The InChIKey is LXTQNTCIXNHFJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H16NOS.ClHO4/c1-13(2)9-4-3-7-11-8-5-6-10(11)12;2-1(3,4)5/h5-9H2,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium perchlorate?
dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium perchlorate has a molecular weight of 297.76 g/mol, XLogP of -4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-(2-oxopyrrolidin-1-yl)but-2-ynyl]sulfanium perchlorate is sourced from PubChem (CID 3066674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).