dodecyl-methyl-(2-phenoxyethyl)sulfanium

C21H37OS+ — CID 140914045

IUPACdodecyl-methyl-(2-phenoxyethyl)sulfanium
SMILESCCCCCCCCCCCC[S+](C)CCOc1ccccc1
InChIInChI=1S/C21H37OS/c1-3-4-5-6-7-8-9-10-11-15-19-23(2)20-18-22-21-16-13-12-14-17-21/h12-14,16-17H,3-11,15,18-20H2,1-2H3/q+1
InChIKeyYGPMUTFHQFIUAP-UHFFFAOYSA-N
MW337.59 g/mol
LogP6.23
Rot. Bonds15

About dodecyl-methyl-(2-phenoxyethyl)sulfanium

dodecyl-methyl-(2-phenoxyethyl)sulfanium (PubChem CID 140914045) has the molecular formula C21H37OS+ and a molecular weight of 337.59 g/mol. Its IUPAC name is dodecyl-methyl-(2-phenoxyethyl)sulfanium.

Molecular Properties

Compound Namedodecyl-methyl-(2-phenoxyethyl)sulfanium
PubChem CID140914045
Molecular FormulaC21H37OS+
Molecular Weight337.59 g/mol
Exact Mass337.26
IUPAC Namedodecyl-methyl-(2-phenoxyethyl)sulfanium
SMILESCCCCCCCCCCCC[S+](C)CCOc1ccccc1
InChIInChI=1S/C21H37OS/c1-3-4-5-6-7-8-9-10-11-15-19-23(2)20-18-22-21-16-13-12-14-17-21/h12-14,16-17H,3-11,15,18-20H2,1-2H3/q+1
InChIKeyYGPMUTFHQFIUAP-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.59
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze dodecyl-methyl-(2-phenoxyethyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentoxybenzene;undecane
CID 174778179
ethene;nonoxybenzene;sulfane
CID 174919596
dodecoxybenzene;ethene;hydrate
CID 174804981
2-dodecoxyethoxybenzene
CID 67831231
ethane-1,2-diol;ethanol;octoxybenzene
CID 175008384
ethene;nonoxybenzene;phenoxybenzene
CID 174749747
2-[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxybenzene
CID 22762214
2-phenoxyethanol;tetradecan-1-ol
CID 118450850
dimethyl(2-phenoxyethyl)sulfanium chloride
CID 86021280
2-pentoxyethoxybenzene
CID 54431229
hexatriacontoxymethoxybenzene
CID 21131247
nonoxymethoxybenzene
CID 151123684

Frequently Asked Questions

What is the IUPAC name of dodecyl-methyl-(2-phenoxyethyl)sulfanium?
The IUPAC name of dodecyl-methyl-(2-phenoxyethyl)sulfanium (CID 140914045) is dodecyl-methyl-(2-phenoxyethyl)sulfanium.
What is the SMILES notation for dodecyl-methyl-(2-phenoxyethyl)sulfanium?
The canonical SMILES for dodecyl-methyl-(2-phenoxyethyl)sulfanium is CCCCCCCCCCCC[S+](C)CCOc1ccccc1.
What is the InChIKey of dodecyl-methyl-(2-phenoxyethyl)sulfanium?
The InChIKey is YGPMUTFHQFIUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37OS/c1-3-4-5-6-7-8-9-10-11-15-19-23(2)20-18-22-21-16-13-12-14-17-21/h12-14,16-17H,3-11,15,18-20H2,1-2H3/q+1.
What are the key properties of dodecyl-methyl-(2-phenoxyethyl)sulfanium?
dodecyl-methyl-(2-phenoxyethyl)sulfanium has a molecular weight of 337.59 g/mol, XLogP of 6.23, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-methyl-(2-phenoxyethyl)sulfanium is sourced from PubChem (CID 140914045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).