benzenethiolate;tetrabutylazanium

C22H41NS — CID 11772529

IUPACbenzenethiolate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.[S-]c1ccccc1
InChIInChI=1S/C16H36N.C6H6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-6-4-2-1-3-5-6/h5-16H2,1-4H3;1-5,7H/q+1;/p-1
InChIKeyDCYKVBXIMAFNDD-UHFFFAOYSA-M
MW351.64 g/mol
LogP6.60
Rot. Bonds12

About benzenethiolate;tetrabutylazanium

benzenethiolate;tetrabutylazanium (PubChem CID 11772529) has the molecular formula C22H41NS and a molecular weight of 351.64 g/mol. Its IUPAC name is benzenethiolate;tetrabutylazanium.

Molecular Properties

Compound Namebenzenethiolate;tetrabutylazanium
PubChem CID11772529
Molecular FormulaC22H41NS
Molecular Weight351.64 g/mol
Exact Mass351.30
IUPAC Namebenzenethiolate;tetrabutylazanium
SMILESCCCC[N+](CCCC)(CCCC)CCCC.[S-]c1ccccc1
InChIInChI=1S/C16H36N.C6H6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-6-4-2-1-3-5-6/h5-16H2,1-4H3;1-5,7H/q+1;/p-1
InChIKeyDCYKVBXIMAFNDD-UHFFFAOYSA-M
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.64
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

tetrabutylazanium;1,2-xylene
CID 69453766
tributyl(4,4,4-triphenylbutyl)azanium
CID 118467118
benzyl-butyl-didodecylazanium
CID 156729719
1,1-diphenylbutylbenzene;tetrabutylazanium
CID 173340312
fluoro(triphenyl)silane;tetrabutylazanium;fluoride
CID 11027938
phenol;tetrabutylazanium;tributyl(methyl)azanium
CID 157234529
difluoro(phenyl)borane;tetrabutylazanium;fluoride
CID 166604409
chloronickel;2-(2-sulfidophenyl)sulfanylbenzenethiolate;tetrabutylazanium
CID 11273279
dioxido-oxo-phenyl-λ5-phosphane;bis(tetrabutylazanium)
CID 66628068
benzyl(tributyl)azanium;chloride;hydrate
CID 141006059
benzyl(tributyl)azanium;bromide;hydrate
CID 156632314
tribenzyl(heptadecyl)azanium
CID 87810637

Frequently Asked Questions

What is the IUPAC name of benzenethiolate;tetrabutylazanium?
The IUPAC name of benzenethiolate;tetrabutylazanium (CID 11772529) is benzenethiolate;tetrabutylazanium.
What is the SMILES notation for benzenethiolate;tetrabutylazanium?
The canonical SMILES for benzenethiolate;tetrabutylazanium is CCCC[N+](CCCC)(CCCC)CCCC.[S-]c1ccccc1.
What is the InChIKey of benzenethiolate;tetrabutylazanium?
The InChIKey is DCYKVBXIMAFNDD-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H36N.C6H6S/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;7-6-4-2-1-3-5-6/h5-16H2,1-4H3;1-5,7H/q+1;/p-1.
What are the key properties of benzenethiolate;tetrabutylazanium?
benzenethiolate;tetrabutylazanium has a molecular weight of 351.64 g/mol, XLogP of 6.60, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiolate;tetrabutylazanium is sourced from PubChem (CID 11772529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).