ethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium

C15H31OS+ — CID 173412220

IUPACethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium
SMILESCCCCCC[S+](CC)CCC1CCCCO1
InChIInChI=1S/C15H31OS/c1-3-5-6-9-13-17(4-2)14-11-15-10-7-8-12-16-15/h15H,3-14H2,1-2H3/q+1
InChIKeyWBCUFNQUZDCFCI-UHFFFAOYSA-N
MW259.48 g/mol
LogP4.16
Rot. Bonds9

About ethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium

ethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium (PubChem CID 173412220) has the molecular formula C15H31OS+ and a molecular weight of 259.48 g/mol. Its IUPAC name is ethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium.

Molecular Properties

Compound Nameethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium
PubChem CID173412220
Molecular FormulaC15H31OS+
Molecular Weight259.48 g/mol
Exact Mass259.21
IUPAC Nameethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium
SMILESCCCCCC[S+](CC)CCC1CCCCO1
InChIInChI=1S/C15H31OS/c1-3-5-6-9-13-17(4-2)14-11-15-10-7-8-12-16-15/h15H,3-14H2,1-2H3/q+1
InChIKeyWBCUFNQUZDCFCI-UHFFFAOYSA-N
XLogP4.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 54.16
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 ethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium?
The IUPAC name of ethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium (CID 173412220) is ethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium.
What is the SMILES notation for ethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium?
The canonical SMILES for ethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium is CCCCCC[S+](CC)CCC1CCCCO1.
What is the InChIKey of ethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium?
The InChIKey is WBCUFNQUZDCFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31OS/c1-3-5-6-9-13-17(4-2)14-11-15-10-7-8-12-16-15/h15H,3-14H2,1-2H3/q+1.
What are the key properties of ethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium?
ethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium has a molecular weight of 259.48 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-hexyl-[2-(oxan-2-yl)ethyl]sulfanium is sourced from PubChem (CID 173412220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).