1-ethyl-1-methylsulfonylsulfanylcyclohexane

C9H18O2S2 — CID 170291362

IUPAC1-ethyl-1-methylsulfonylsulfanylcyclohexane
SMILESCCC1(SS(C)(=O)=O)CCCCC1
InChIInChI=1S/C9H18O2S2/c1-3-9(12-13(2,10)11)7-5-4-6-8-9/h3-8H2,1-2H3
InChIKeyYABQTIQJGLRZMO-UHFFFAOYSA-N
MW222.37 g/mol
LogP2.79
Rot. Bonds3

About 1-ethyl-1-methylsulfonylsulfanylcyclohexane

1-ethyl-1-methylsulfonylsulfanylcyclohexane (PubChem CID 170291362) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is 1-ethyl-1-methylsulfonylsulfanylcyclohexane.

Molecular Properties

Compound Name1-ethyl-1-methylsulfonylsulfanylcyclohexane
PubChem CID170291362
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Name1-ethyl-1-methylsulfonylsulfanylcyclohexane
SMILESCCC1(SS(C)(=O)=O)CCCCC1
InChIInChI=1S/C9H18O2S2/c1-3-9(12-13(2,10)11)7-5-4-6-8-9/h3-8H2,1-2H3
InChIKeyYABQTIQJGLRZMO-UHFFFAOYSA-N
XLogP2.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-ethyl-1-methylsulfonylsulfanylcyclohexane 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 1-ethyl-1-methylsulfonylsulfanylcyclohexane?
The IUPAC name of 1-ethyl-1-methylsulfonylsulfanylcyclohexane (CID 170291362) is 1-ethyl-1-methylsulfonylsulfanylcyclohexane.
What is the SMILES notation for 1-ethyl-1-methylsulfonylsulfanylcyclohexane?
The canonical SMILES for 1-ethyl-1-methylsulfonylsulfanylcyclohexane is CCC1(SS(C)(=O)=O)CCCCC1.
What is the InChIKey of 1-ethyl-1-methylsulfonylsulfanylcyclohexane?
The InChIKey is YABQTIQJGLRZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S2/c1-3-9(12-13(2,10)11)7-5-4-6-8-9/h3-8H2,1-2H3.
What are the key properties of 1-ethyl-1-methylsulfonylsulfanylcyclohexane?
1-ethyl-1-methylsulfonylsulfanylcyclohexane has a molecular weight of 222.37 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-methylsulfonylsulfanylcyclohexane is sourced from PubChem (CID 170291362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).