bis(ethylsulfanyl)methylcyclohexane

C11H22S2 — CID 12663214

IUPACbis(ethylsulfanyl)methylcyclohexane
SMILESCCSC(SCC)C1CCCCC1
InChIInChI=1S/C11H22S2/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3
InChIKeyXSTLTKWJGUYVKY-UHFFFAOYSA-N
MW218.43 g/mol
LogP4.40
Rot. Bonds5

About bis(ethylsulfanyl)methylcyclohexane

bis(ethylsulfanyl)methylcyclohexane (PubChem CID 12663214) has the molecular formula C11H22S2 and a molecular weight of 218.43 g/mol. Its IUPAC name is bis(ethylsulfanyl)methylcyclohexane.

Molecular Properties

Compound Namebis(ethylsulfanyl)methylcyclohexane
PubChem CID12663214
Molecular FormulaC11H22S2
Molecular Weight218.43 g/mol
Exact Mass218.12
IUPAC Namebis(ethylsulfanyl)methylcyclohexane
SMILESCCSC(SCC)C1CCCCC1
InChIInChI=1S/C11H22S2/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3
InChIKeyXSTLTKWJGUYVKY-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze bis(ethylsulfanyl)methylcyclohexane 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 bis(ethylsulfanyl)methylcyclohexane?
The IUPAC name of bis(ethylsulfanyl)methylcyclohexane (CID 12663214) is bis(ethylsulfanyl)methylcyclohexane.
What is the SMILES notation for bis(ethylsulfanyl)methylcyclohexane?
The canonical SMILES for bis(ethylsulfanyl)methylcyclohexane is CCSC(SCC)C1CCCCC1.
What is the InChIKey of bis(ethylsulfanyl)methylcyclohexane?
The InChIKey is XSTLTKWJGUYVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S2/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3.
What are the key properties of bis(ethylsulfanyl)methylcyclohexane?
bis(ethylsulfanyl)methylcyclohexane has a molecular weight of 218.43 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethylsulfanyl)methylcyclohexane is sourced from PubChem (CID 12663214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).