2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane

C24H46OS — CID 23326728

IUPAC2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane
SMILESCCC1(SCCCCCCCCCCCC2CCCCO2)CCCCC1
InChIInChI=1S/C24H46OS/c1-2-24(19-13-10-14-20-24)26-22-16-9-7-5-3-4-6-8-11-17-23-18-12-15-21-25-23/h23H,2-22H2,1H3
InChIKeyMOALKXVRVYAKFK-UHFFFAOYSA-N
MW382.70 g/mol
LogP8.30
Rot. Bonds14

About 2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane

2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane (PubChem CID 23326728) has the molecular formula C24H46OS and a molecular weight of 382.70 g/mol. Its IUPAC name is 2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane.

Molecular Properties

Compound Name2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane
PubChem CID23326728
Molecular FormulaC24H46OS
Molecular Weight382.70 g/mol
Exact Mass382.33
IUPAC Name2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane
SMILESCCC1(SCCCCCCCCCCCC2CCCCO2)CCCCC1
InChIInChI=1S/C24H46OS/c1-2-24(19-13-10-14-20-24)26-22-16-9-7-5-3-4-6-8-11-17-23-18-12-15-21-25-23/h23H,2-22H2,1H3
InChIKeyMOALKXVRVYAKFK-UHFFFAOYSA-N
XLogP8.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.70
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane 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 2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane?
The IUPAC name of 2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane (CID 23326728) is 2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane.
What is the SMILES notation for 2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane?
The canonical SMILES for 2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane is CCC1(SCCCCCCCCCCCC2CCCCO2)CCCCC1.
What is the InChIKey of 2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane?
The InChIKey is MOALKXVRVYAKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46OS/c1-2-24(19-13-10-14-20-24)26-22-16-9-7-5-3-4-6-8-11-17-23-18-12-15-21-25-23/h23H,2-22H2,1H3.
What are the key properties of 2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane?
2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane has a molecular weight of 382.70 g/mol, XLogP of 8.30, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(1-ethylcyclohexyl)sulfanylundecyl]oxane is sourced from PubChem (CID 23326728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).