butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium

C31H61O2S+ — CID 23326570

IUPACbutyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium
SMILESCCCC[S+](CCCCCCCCCCCCCCC1CCCCO1)C(CCC)C1CCCO1
InChIInChI=1S/C31H61O2S/c1-3-5-27-34(31(21-4-2)30-24-20-26-33-30)28-19-15-13-11-9-7-6-8-10-12-14-16-22-29-23-17-18-25-32-29/h29-31H,3-28H2,1-2H3/q+1
InChIKeyGKDOQXSEVXKBJV-UHFFFAOYSA-N
MW497.89 g/mol
LogP9.39
Rot. Bonds22

About butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium

butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium (PubChem CID 23326570) has the molecular formula C31H61O2S+ and a molecular weight of 497.89 g/mol. Its IUPAC name is butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium.

Molecular Properties

Compound Namebutyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium
PubChem CID23326570
Molecular FormulaC31H61O2S+
Molecular Weight497.89 g/mol
Exact Mass497.44
IUPAC Namebutyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium
SMILESCCCC[S+](CCCCCCCCCCCCCCC1CCCCO1)C(CCC)C1CCCO1
InChIInChI=1S/C31H61O2S/c1-3-5-27-34(31(21-4-2)30-24-20-26-33-30)28-19-15-13-11-9-7-6-8-10-12-14-16-22-29-23-17-18-25-32-29/h29-31H,3-28H2,1-2H3/q+1
InChIKeyGKDOQXSEVXKBJV-UHFFFAOYSA-N
XLogP9.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.89
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-tetradecyloxolane
CID 10683364
cyclopropylmethyl-heptyl-[6-(oxan-2-yl)hexyl]sulfanium
CID 88679064
2-hexyloxolane;oxolane
CID 173130151
diethyl-[6-(oxolan-2-yl)hexyl]sulfanium
CID 23326620
ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium
CID 23326622
2-(14-hexylsulfanyltetradecyl)oxane
CID 23326746
octyl-[2-(oxan-2-yl)ethyl]-propylsulfanium
CID 173412419
ethyl-methyl-[5-(oxolan-2-yl)pentyl]sulfanium bromide
CID 88679185
2-butyloxolane;pentylcyclopentane
CID 143579314
1-(oxan-2-yl)nonan-3-amine
CID 115833397
1-(oxolan-2-yl)octane-4,5-diol
CID 103454832
2-[14-(3-methylbutylsulfanyl)tetradecyl]oxane
CID 23326719

Frequently Asked Questions

What is the IUPAC name of butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium?
The IUPAC name of butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium (CID 23326570) is butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium.
What is the SMILES notation for butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium?
The canonical SMILES for butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium is CCCC[S+](CCCCCCCCCCCCCCC1CCCCO1)C(CCC)C1CCCO1.
What is the InChIKey of butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium?
The InChIKey is GKDOQXSEVXKBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61O2S/c1-3-5-27-34(31(21-4-2)30-24-20-26-33-30)28-19-15-13-11-9-7-6-8-10-12-14-16-22-29-23-17-18-25-32-29/h29-31H,3-28H2,1-2H3/q+1.
What are the key properties of butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium?
butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium has a molecular weight of 497.89 g/mol, XLogP of 9.39, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[14-(oxan-2-yl)tetradecyl]-[1-(oxolan-2-yl)butyl]sulfanium is sourced from PubChem (CID 23326570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).