2-(disulfanyl)-1,4-dimethylcyclohexane

C8H16S2 — CID 170968624

IUPAC2-(disulfanyl)-1,4-dimethylcyclohexane
SMILESCC1CCC(C)C(SS)C1
InChIInChI=1S/C8H16S2/c1-6-3-4-7(2)8(5-6)10-9/h6-9H,3-5H2,1-2H3
InChIKeyKLGFPZQIQBRNBD-UHFFFAOYSA-N
MW176.35 g/mol
LogP3.39
Rot. Bonds1

About 2-(disulfanyl)-1,4-dimethylcyclohexane

2-(disulfanyl)-1,4-dimethylcyclohexane (PubChem CID 170968624) has the molecular formula C8H16S2 and a molecular weight of 176.35 g/mol. Its IUPAC name is 2-(disulfanyl)-1,4-dimethylcyclohexane.

Molecular Properties

Compound Name2-(disulfanyl)-1,4-dimethylcyclohexane
PubChem CID170968624
Molecular FormulaC8H16S2
Molecular Weight176.35 g/mol
Exact Mass176.07
IUPAC Name2-(disulfanyl)-1,4-dimethylcyclohexane
SMILESCC1CCC(C)C(SS)C1
InChIInChI=1S/C8H16S2/c1-6-3-4-7(2)8(5-6)10-9/h6-9H,3-5H2,1-2H3
InChIKeyKLGFPZQIQBRNBD-UHFFFAOYSA-N
XLogP3.39
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

S-(2,5-dimethylcyclohexyl)thiohydroxylamine
CID 162727513
(3R)-1,3-dimethylcyclopentane
CID 13119651
1,3,6,8-tetramethylcyclodecane
CID 162455053
1,2,4,7-tetramethylcyclononane
CID 123661715
2-(2,5-dimethylcyclohexyl)-1,4-dimethylcyclohexane
CID 91483098
(1R,2R,5S)-2,5-dimethylcyclohexan-1-ol
CID 12794034
(1S,2R,5R)-2,5-dimethylcyclohexan-1-amine
CID 15306003
potassium 2,5-dimethylcyclohexan-1-ol
CID 18764424
lithium 2,5-dimethylcyclohexan-1-ol
CID 18764144
2-cyclopentylsulfanyl-4-methylcyclohexan-1-amine
CID 64626744
2,5-dimethylcyclohexan-1-amine;hydrobromide
CID 17138988
(2R)-1,4-dimethyl-2-propan-2-ylcyclohexane
CID 149206895

Frequently Asked Questions

What is the IUPAC name of 2-(disulfanyl)-1,4-dimethylcyclohexane?
The IUPAC name of 2-(disulfanyl)-1,4-dimethylcyclohexane (CID 170968624) is 2-(disulfanyl)-1,4-dimethylcyclohexane.
What is the SMILES notation for 2-(disulfanyl)-1,4-dimethylcyclohexane?
The canonical SMILES for 2-(disulfanyl)-1,4-dimethylcyclohexane is CC1CCC(C)C(SS)C1.
What is the InChIKey of 2-(disulfanyl)-1,4-dimethylcyclohexane?
The InChIKey is KLGFPZQIQBRNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16S2/c1-6-3-4-7(2)8(5-6)10-9/h6-9H,3-5H2,1-2H3.
What are the key properties of 2-(disulfanyl)-1,4-dimethylcyclohexane?
2-(disulfanyl)-1,4-dimethylcyclohexane has a molecular weight of 176.35 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(disulfanyl)-1,4-dimethylcyclohexane is sourced from PubChem (CID 170968624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).