14-(oxan-2-yl)tetradecyl-dipropylsulfanium

C25H51OS+ — CID 23326582

IUPAC14-(oxan-2-yl)tetradecyl-dipropylsulfanium
SMILESCCC[S+](CCC)CCCCCCCCCCCCCCC1CCCCO1
InChIInChI=1S/C25H51OS/c1-3-22-27(23-4-2)24-18-14-12-10-8-6-5-7-9-11-13-15-19-25-20-16-17-21-26-25/h25H,3-24H2,1-2H3/q+1
InChIKeyFKPHSDUKWGRYEE-UHFFFAOYSA-N
MW399.75 g/mol
LogP8.07
Rot. Bonds19

About 14-(oxan-2-yl)tetradecyl-dipropylsulfanium

14-(oxan-2-yl)tetradecyl-dipropylsulfanium (PubChem CID 23326582) has the molecular formula C25H51OS+ and a molecular weight of 399.75 g/mol. Its IUPAC name is 14-(oxan-2-yl)tetradecyl-dipropylsulfanium.

Molecular Properties

Compound Name14-(oxan-2-yl)tetradecyl-dipropylsulfanium
PubChem CID23326582
Molecular FormulaC25H51OS+
Molecular Weight399.75 g/mol
Exact Mass399.37
IUPAC Name14-(oxan-2-yl)tetradecyl-dipropylsulfanium
SMILESCCC[S+](CCC)CCCCCCCCCCCCCCC1CCCCO1
InChIInChI=1S/C25H51OS/c1-3-22-27(23-4-2)24-18-14-12-10-8-6-5-7-9-11-13-15-19-25-20-16-17-21-26-25/h25H,3-24H2,1-2H3/q+1
InChIKeyFKPHSDUKWGRYEE-UHFFFAOYSA-N
XLogP8.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.75
LogP ≤ 58.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 14-(oxan-2-yl)tetradecyl-dipropylsulfanium?
The IUPAC name of 14-(oxan-2-yl)tetradecyl-dipropylsulfanium (CID 23326582) is 14-(oxan-2-yl)tetradecyl-dipropylsulfanium.
What is the SMILES notation for 14-(oxan-2-yl)tetradecyl-dipropylsulfanium?
The canonical SMILES for 14-(oxan-2-yl)tetradecyl-dipropylsulfanium is CCC[S+](CCC)CCCCCCCCCCCCCCC1CCCCO1.
What is the InChIKey of 14-(oxan-2-yl)tetradecyl-dipropylsulfanium?
The InChIKey is FKPHSDUKWGRYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51OS/c1-3-22-27(23-4-2)24-18-14-12-10-8-6-5-7-9-11-13-15-19-25-20-16-17-21-26-25/h25H,3-24H2,1-2H3/q+1.
What are the key properties of 14-(oxan-2-yl)tetradecyl-dipropylsulfanium?
14-(oxan-2-yl)tetradecyl-dipropylsulfanium has a molecular weight of 399.75 g/mol, XLogP of 8.07, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(oxan-2-yl)tetradecyl-dipropylsulfanium is sourced from PubChem (CID 23326582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).