ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium

C21H43OS+ — CID 23326721

IUPACethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium
SMILESCC[S+](CCCCCCCCC1CCCCO1)CCCC(C)C
InChIInChI=1S/C21H43OS/c1-4-23(19-13-14-20(2)3)18-12-8-6-5-7-9-15-21-16-10-11-17-22-21/h20-21H,4-19H2,1-3H3/q+1
InChIKeyQNQOVOZJKSZWGS-UHFFFAOYSA-N
MW343.64 g/mol
LogP6.36
Rot. Bonds14

About ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium

ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium (PubChem CID 23326721) has the molecular formula C21H43OS+ and a molecular weight of 343.64 g/mol. Its IUPAC name is ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium.

Molecular Properties

Compound Nameethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium
PubChem CID23326721
Molecular FormulaC21H43OS+
Molecular Weight343.64 g/mol
Exact Mass343.30
IUPAC Nameethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium
SMILESCC[S+](CCCCCCCCC1CCCCO1)CCCC(C)C
InChIInChI=1S/C21H43OS/c1-4-23(19-13-14-20(2)3)18-12-8-6-5-7-9-15-21-16-10-11-17-22-21/h20-21H,4-19H2,1-3H3/q+1
InChIKeyQNQOVOZJKSZWGS-UHFFFAOYSA-N
XLogP6.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.64
LogP ≤ 56.36
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 ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium?
The IUPAC name of ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium (CID 23326721) is ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium.
What is the SMILES notation for ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium?
The canonical SMILES for ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium is CC[S+](CCCCCCCCC1CCCCO1)CCCC(C)C.
What is the InChIKey of ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium?
The InChIKey is QNQOVOZJKSZWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43OS/c1-4-23(19-13-14-20(2)3)18-12-8-6-5-7-9-15-21-16-10-11-17-22-21/h20-21H,4-19H2,1-3H3/q+1.
What are the key properties of ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium?
ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium has a molecular weight of 343.64 g/mol, XLogP of 6.36, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-(4-methylpentyl)-[8-(oxan-2-yl)octyl]sulfanium is sourced from PubChem (CID 23326721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).