methyl-octadecyl-octylsulfanium

C27H57S+ — CID 88709948

IUPACmethyl-octadecyl-octylsulfanium
SMILESCCCCCCCCCCCCCCCCCC[S+](C)CCCCCCCC
InChIInChI=1S/C27H57S/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-27-28(3)26-24-22-11-9-7-5-2/h4-27H2,1-3H3/q+1
InChIKeyQMTWVLZWSNSMLG-UHFFFAOYSA-N
MW413.82 g/mol
LogP9.86
Rot. Bonds24

About methyl-octadecyl-octylsulfanium

methyl-octadecyl-octylsulfanium (PubChem CID 88709948) has the molecular formula C27H57S+ and a molecular weight of 413.82 g/mol. Its IUPAC name is methyl-octadecyl-octylsulfanium.

Molecular Properties

Compound Namemethyl-octadecyl-octylsulfanium
PubChem CID88709948
Molecular FormulaC27H57S+
Molecular Weight413.82 g/mol
Exact Mass413.42
IUPAC Namemethyl-octadecyl-octylsulfanium
SMILESCCCCCCCCCCCCCCCCCC[S+](C)CCCCCCCC
InChIInChI=1S/C27H57S/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-27-28(3)26-24-22-11-9-7-5-2/h4-27H2,1-3H3/q+1
InChIKeyQMTWVLZWSNSMLG-UHFFFAOYSA-N
XLogP9.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds24
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.82
LogP ≤ 59.86
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

methyl(dioctyl)sulfanium tetrafluoroborate
CID 139757759
ethyl-hexyl-methylsulfanium
CID 117059410
2-carboxyethyl-hexadecyl-methylsulfanium bromide
CID 45048288
dimethyl(tetradecyl)sulfanium bromide
CID 158828047
dodecyl(dimethyl)sulfanium bromide
CID 24745202
trioctylsulfanium
CID 21452185
hexyl(dipentyl)sulfanium
CID 141102633
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 methyl-octadecyl-octylsulfanium?
The IUPAC name of methyl-octadecyl-octylsulfanium (CID 88709948) is methyl-octadecyl-octylsulfanium.
What is the SMILES notation for methyl-octadecyl-octylsulfanium?
The canonical SMILES for methyl-octadecyl-octylsulfanium is CCCCCCCCCCCCCCCCCC[S+](C)CCCCCCCC.
What is the InChIKey of methyl-octadecyl-octylsulfanium?
The InChIKey is QMTWVLZWSNSMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H57S/c1-4-6-8-10-12-13-14-15-16-17-18-19-20-21-23-25-27-28(3)26-24-22-11-9-7-5-2/h4-27H2,1-3H3/q+1.
What are the key properties of methyl-octadecyl-octylsulfanium?
methyl-octadecyl-octylsulfanium has a molecular weight of 413.82 g/mol, XLogP of 9.86, 24 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-octadecyl-octylsulfanium is sourced from PubChem (CID 88709948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).