quinoline-2-carboximidoyloxycarbonylsulfanium

C11H9N2O2S+ — CID 153176893

IUPACquinoline-2-carboximidoyloxycarbonylsulfanium
SMILES[H]/N=C(\OC(=O)[SH2+])c1ccc2ccccc2n1
InChIInChI=1S/C11H8N2O2S/c12-10(15-11(14)16)9-6-5-7-3-1-2-4-8(7)13-9/h1-6,12H,(H,14,16)/p+1/b12-10-
InChIKeyWFJGPPZOFRVQCI-BENRWUELSA-O
MW233.27 g/mol
LogP1.71
Rot. Bonds1

About quinoline-2-carboximidoyloxycarbonylsulfanium

quinoline-2-carboximidoyloxycarbonylsulfanium (PubChem CID 153176893) has the molecular formula C11H9N2O2S+ and a molecular weight of 233.27 g/mol. Its IUPAC name is quinoline-2-carboximidoyloxycarbonylsulfanium.

Molecular Properties

Compound Namequinoline-2-carboximidoyloxycarbonylsulfanium
PubChem CID153176893
Molecular FormulaC11H9N2O2S+
Molecular Weight233.27 g/mol
Exact Mass233.04
IUPAC Namequinoline-2-carboximidoyloxycarbonylsulfanium
SMILES[H]/N=C(\OC(=O)[SH2+])c1ccc2ccccc2n1
InChIInChI=1S/C11H8N2O2S/c12-10(15-11(14)16)9-6-5-7-3-1-2-4-8(7)13-9/h1-6,12H,(H,14,16)/p+1/b12-10-
InChIKeyWFJGPPZOFRVQCI-BENRWUELSA-O
XLogP1.71
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

quinoline-2-carboximidamide;dihydrochloride
CID 42614305
copper;quinoline-2-carboxylic acid
CID 68537473
europium;quinoline-2-carboxylic acid
CID 87730482
chromium(3+);tris(quinoline-2-carboxylate)
CID 86616048
copper(1+);quinoline-2-carboxylate
CID 159046158
potassium;hydride;quinoline-2-carboxylic acid
CID 174828478
iridium(3+);tris(quinoline-2-carboxylate)
CID 161052613
tris(quinoline-2-carboxylate);ruthenium(3+)
CID 15777317
quinoline-2-carboxamide;hydrobromide
CID 141009871
2-oxo-2-quinolin-2-ylacetohydrazide
CID 20669730
[dimethyl(quinoline-2-carbonyloxy)stannyl] quinoline-2-carboxylate
CID 139238801
2-amino-1-quinolin-2-ylethanone
CID 23532024

Frequently Asked Questions

What is the IUPAC name of quinoline-2-carboximidoyloxycarbonylsulfanium?
The IUPAC name of quinoline-2-carboximidoyloxycarbonylsulfanium (CID 153176893) is quinoline-2-carboximidoyloxycarbonylsulfanium.
What is the SMILES notation for quinoline-2-carboximidoyloxycarbonylsulfanium?
The canonical SMILES for quinoline-2-carboximidoyloxycarbonylsulfanium is [H]/N=C(\OC(=O)[SH2+])c1ccc2ccccc2n1.
What is the InChIKey of quinoline-2-carboximidoyloxycarbonylsulfanium?
The InChIKey is WFJGPPZOFRVQCI-BENRWUELSA-O. The full InChI is InChI=1S/C11H8N2O2S/c12-10(15-11(14)16)9-6-5-7-3-1-2-4-8(7)13-9/h1-6,12H,(H,14,16)/p+1/b12-10-.
What are the key properties of quinoline-2-carboximidoyloxycarbonylsulfanium?
quinoline-2-carboximidoyloxycarbonylsulfanium has a molecular weight of 233.27 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for quinoline-2-carboximidoyloxycarbonylsulfanium is sourced from PubChem (CID 153176893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).