benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide

C31H37BS — CID 18982460

IUPACbenzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C[S+](C)Cc1ccccc1
InChIInChI=1S/C22H24B.C9H13S/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-10(2)8-9-6-4-3-5-7-9/h4-18H,2-3,19H2,1H3;3-7H,8H2,1-2H3/q-1;+1
InChIKeyBFCHSQXOLRGWRJ-UHFFFAOYSA-N
MW452.52 g/mol
LogP6.02
Rot. Bonds8

About benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide

benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide (PubChem CID 18982460) has the molecular formula C31H37BS and a molecular weight of 452.52 g/mol. Its IUPAC name is benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide.

Molecular Properties

Compound Namebenzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide
PubChem CID18982460
Molecular FormulaC31H37BS
Molecular Weight452.52 g/mol
Exact Mass452.27
IUPAC Namebenzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C[S+](C)Cc1ccccc1
InChIInChI=1S/C22H24B.C9H13S/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-10(2)8-9-6-4-3-5-7-9/h4-18H,2-3,19H2,1H3;3-7H,8H2,1-2H3/q-1;+1
InChIKeyBFCHSQXOLRGWRJ-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

lithium butyl(triphenyl)boranuide
CID 23668465
butyl(triphenyl)boranuide;ethoxy-methyl-phenylsulfanium
CID 19047913
butyl(triphenyl)boranuide;diphenyliodanium
CID 10962913
butyl(triphenyl)boranuide;2-hydroxyethyl(dimethyl)azanium
CID 140843246
bis(4-chlorophenyl)-[(4-cyanophenyl)methyl]sulfanium;butyl(triphenyl)boranuide
CID 18982362
butyl-phenoxy-phenylsulfanium;butyl(triphenyl)boranuide
CID 19047905
benzyl(triphenyl)phosphanium;butyl-tris(4-methylphenyl)boranuide
CID 139835897
butyl-tris(4-methylphenyl)boranuide
CID 18400281
(3-fluorophenyl)-hexyl-diphenylboranuide
CID 176748764
butyl-tris(3-methylphenyl)boranuide
CID 139835830
benzyl(triphenyl)boranuide;tetraoctylazanium
CID 139835064
CID 18982588
CID 18982588

Frequently Asked Questions

What is the IUPAC name of benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide?
The IUPAC name of benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide (CID 18982460) is benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide.
What is the SMILES notation for benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide?
The canonical SMILES for benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide is CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.C[S+](C)Cc1ccccc1.
What is the InChIKey of benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide?
The InChIKey is BFCHSQXOLRGWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24B.C9H13S/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;1-10(2)8-9-6-4-3-5-7-9/h4-18H,2-3,19H2,1H3;3-7H,8H2,1-2H3/q-1;+1.
What are the key properties of benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide?
benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide has a molecular weight of 452.52 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(dimethyl)sulfanium;butyl(triphenyl)boranuide is sourced from PubChem (CID 18982460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).