2,2,2-tris(methylsulfanyl)ethylcyclohexane

C11H22S3 — CID 11128750

IUPAC2,2,2-tris(methylsulfanyl)ethylcyclohexane
SMILESCSC(CC1CCCCC1)(SC)SC
InChIInChI=1S/C11H22S3/c1-12-11(13-2,14-3)9-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3
InChIKeyHVETZBWCUFPMHG-UHFFFAOYSA-N
MW250.50 g/mol
LogP4.70
Rot. Bonds5

About 2,2,2-tris(methylsulfanyl)ethylcyclohexane

2,2,2-tris(methylsulfanyl)ethylcyclohexane (PubChem CID 11128750) has the molecular formula C11H22S3 and a molecular weight of 250.50 g/mol. Its IUPAC name is 2,2,2-tris(methylsulfanyl)ethylcyclohexane.

Molecular Properties

Compound Name2,2,2-tris(methylsulfanyl)ethylcyclohexane
PubChem CID11128750
Molecular FormulaC11H22S3
Molecular Weight250.50 g/mol
Exact Mass250.09
IUPAC Name2,2,2-tris(methylsulfanyl)ethylcyclohexane
SMILESCSC(CC1CCCCC1)(SC)SC
InChIInChI=1S/C11H22S3/c1-12-11(13-2,14-3)9-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3
InChIKeyHVETZBWCUFPMHG-UHFFFAOYSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.50
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-tris(methylsulfanyl)ethylcyclohexane?
The IUPAC name of 2,2,2-tris(methylsulfanyl)ethylcyclohexane (CID 11128750) is 2,2,2-tris(methylsulfanyl)ethylcyclohexane.
What is the SMILES notation for 2,2,2-tris(methylsulfanyl)ethylcyclohexane?
The canonical SMILES for 2,2,2-tris(methylsulfanyl)ethylcyclohexane is CSC(CC1CCCCC1)(SC)SC.
What is the InChIKey of 2,2,2-tris(methylsulfanyl)ethylcyclohexane?
The InChIKey is HVETZBWCUFPMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S3/c1-12-11(13-2,14-3)9-10-7-5-4-6-8-10/h10H,4-9H2,1-3H3.
What are the key properties of 2,2,2-tris(methylsulfanyl)ethylcyclohexane?
2,2,2-tris(methylsulfanyl)ethylcyclohexane has a molecular weight of 250.50 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tris(methylsulfanyl)ethylcyclohexane is sourced from PubChem (CID 11128750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).