dodecyl(dimethyl)sulfanium bromide

C14H31BrS — CID 24745202

IUPACdodecyl(dimethyl)sulfanium bromide
SMILESCCCCCCCCCCCC[S+](C)C.[Br-]
InChIInChI=1S/C14H31S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyQYNBOUXUYXSEIW-UHFFFAOYSA-M
MW311.37 g/mol
LogP1.79
Rot. Bonds11

About dodecyl(dimethyl)sulfanium bromide

dodecyl(dimethyl)sulfanium bromide (PubChem CID 24745202) has the molecular formula C14H31BrS and a molecular weight of 311.37 g/mol. Its IUPAC name is dodecyl(dimethyl)sulfanium bromide.

Molecular Properties

Compound Namedodecyl(dimethyl)sulfanium bromide
PubChem CID24745202
Molecular FormulaC14H31BrS
Molecular Weight311.37 g/mol
Exact Mass310.13
IUPAC Namedodecyl(dimethyl)sulfanium bromide
SMILESCCCCCCCCCCCC[S+](C)C.[Br-]
InChIInChI=1S/C14H31S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;/h4-14H2,1-3H3;1H/q+1;/p-1
InChIKeyQYNBOUXUYXSEIW-UHFFFAOYSA-M
XLogP1.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

dimethyl(tetradecyl)sulfanium bromide
CID 158828047
methyl-octadecyl-octylsulfanium
CID 88709948
hexyl(dimethyl)sulfanium;methyl sulfate
CID 88683153
dibutyl-(4-dimethylsulfoniobutyl)-methylazanium dibromide
CID 21150057
trioctylsulfanium
CID 21452185
hexyl(dipentyl)sulfanium
CID 141102633
ethyl-hexyl-methylsulfanium
CID 117059410
butane;pentakis(heptane);methane
CID 160660769
heptadecane;hydrazine
CID 174880698
butane;ethane;heptane
CID 143121250
hydrazine;pentadecane
CID 174880620
(1,2,3,4,5,6,7,8,9,10,11,12-13C12)dodecane
CID 71309250

Frequently Asked Questions

What is the IUPAC name of dodecyl(dimethyl)sulfanium bromide?
The IUPAC name of dodecyl(dimethyl)sulfanium bromide (CID 24745202) is dodecyl(dimethyl)sulfanium bromide.
What is the SMILES notation for dodecyl(dimethyl)sulfanium bromide?
The canonical SMILES for dodecyl(dimethyl)sulfanium bromide is CCCCCCCCCCCC[S+](C)C.[Br-].
What is the InChIKey of dodecyl(dimethyl)sulfanium bromide?
The InChIKey is QYNBOUXUYXSEIW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H31S.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15(2)3;/h4-14H2,1-3H3;1H/q+1;/p-1.
What are the key properties of dodecyl(dimethyl)sulfanium bromide?
dodecyl(dimethyl)sulfanium bromide has a molecular weight of 311.37 g/mol, XLogP of 1.79, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl(dimethyl)sulfanium bromide is sourced from PubChem (CID 24745202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).