methylsulfanylsulfonylmethylcyclohexane

C8H16O2S2 — CID 148957388

IUPACmethylsulfanylsulfonylmethylcyclohexane
SMILESCSS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C8H16O2S2/c1-11-12(9,10)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeyPRDCKBVWHZKCID-UHFFFAOYSA-N
MW208.35 g/mol
LogP2.26
Rot. Bonds3

About methylsulfanylsulfonylmethylcyclohexane

methylsulfanylsulfonylmethylcyclohexane (PubChem CID 148957388) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is methylsulfanylsulfonylmethylcyclohexane.

Molecular Properties

Compound Namemethylsulfanylsulfonylmethylcyclohexane
PubChem CID148957388
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Namemethylsulfanylsulfonylmethylcyclohexane
SMILESCSS(=O)(=O)CC1CCCCC1
InChIInChI=1S/C8H16O2S2/c1-11-12(9,10)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3
InChIKeyPRDCKBVWHZKCID-UHFFFAOYSA-N
XLogP2.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylsulfanylsulfonylmethylcyclohexane?
The IUPAC name of methylsulfanylsulfonylmethylcyclohexane (CID 148957388) is methylsulfanylsulfonylmethylcyclohexane.
What is the SMILES notation for methylsulfanylsulfonylmethylcyclohexane?
The canonical SMILES for methylsulfanylsulfonylmethylcyclohexane is CSS(=O)(=O)CC1CCCCC1.
What is the InChIKey of methylsulfanylsulfonylmethylcyclohexane?
The InChIKey is PRDCKBVWHZKCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-11-12(9,10)7-8-5-3-2-4-6-8/h8H,2-7H2,1H3.
What are the key properties of methylsulfanylsulfonylmethylcyclohexane?
methylsulfanylsulfonylmethylcyclohexane has a molecular weight of 208.35 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfanylsulfonylmethylcyclohexane is sourced from PubChem (CID 148957388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).