1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane

C13H26S2 — CID 138713093

IUPAC1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane
SMILESCCSSC1(CC(C)(C)C)CCCCC1
InChIInChI=1S/C13H26S2/c1-5-14-15-13(11-12(2,3)4)9-7-6-8-10-13/h5-11H2,1-4H3
InChIKeyFYJDLBPTTONPLA-UHFFFAOYSA-N
MW246.48 g/mol
LogP5.53
Rot. Bonds4

About 1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane

1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane (PubChem CID 138713093) has the molecular formula C13H26S2 and a molecular weight of 246.48 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane
PubChem CID138713093
Molecular FormulaC13H26S2
Molecular Weight246.48 g/mol
Exact Mass246.15
IUPAC Name1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane
SMILESCCSSC1(CC(C)(C)C)CCCCC1
InChIInChI=1S/C13H26S2/c1-5-14-15-13(11-12(2,3)4)9-7-6-8-10-13/h5-11H2,1-4H3
InChIKeyFYJDLBPTTONPLA-UHFFFAOYSA-N
XLogP5.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.48
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane?
The IUPAC name of 1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane (CID 138713093) is 1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane?
The canonical SMILES for 1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane is CCSSC1(CC(C)(C)C)CCCCC1.
What is the InChIKey of 1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane?
The InChIKey is FYJDLBPTTONPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26S2/c1-5-14-15-13(11-12(2,3)4)9-7-6-8-10-13/h5-11H2,1-4H3.
What are the key properties of 1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane?
1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane has a molecular weight of 246.48 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-1-(ethyldisulfanyl)cyclohexane is sourced from PubChem (CID 138713093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).