2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane

C13H22S2 — CID 577124

IUPAC2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane
SMILESCC1(C)C=CC(C)(C2SCCCS2)CC1
InChIInChI=1S/C13H22S2/c1-12(2)5-7-13(3,8-6-12)11-14-9-4-10-15-11/h5,7,11H,4,6,8-10H2,1-3H3
InChIKeyWENBYMOTYOWLTC-UHFFFAOYSA-N
MW242.45 g/mol
LogP4.57
Rot. Bonds1

About 2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane

2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane (PubChem CID 577124) has the molecular formula C13H22S2 and a molecular weight of 242.45 g/mol. Its IUPAC name is 2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane.

Molecular Properties

Compound Name2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane
PubChem CID577124
Molecular FormulaC13H22S2
Molecular Weight242.45 g/mol
Exact Mass242.12
IUPAC Name2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane
SMILESCC1(C)C=CC(C)(C2SCCCS2)CC1
InChIInChI=1S/C13H22S2/c1-12(2)5-7-13(3,8-6-12)11-14-9-4-10-15-11/h5,7,11H,4,6,8-10H2,1-3H3
InChIKeyWENBYMOTYOWLTC-UHFFFAOYSA-N
XLogP4.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohex-3-en-1-yl-1,3-dithiane
CID 13087920
1-[(3,3-Dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium
CID 86241907
2-[[(1S)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane
CID 162420462
2-[[(1R)-1-methylcyclopent-2-en-1-yl]methyl]-1,3-dithiane
CID 164673387
2-(4,4-Dimethyl-cyclohex-2-enylidene)-[1,3]dithiane
CID 611215
9-Ethenyl-8,11,11-trimethyl-7-propa-1,2-dienylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
CID 10426441
4,4-Bis(ethylsulfanyl)-3,3,5,5-tetramethylcyclopentene
CID 10634074
3-[2,2-Bis(methylsulfanyl)ethyl]-3,4,4-trimethylcyclohexene
CID 20209222
2-tert-butyl-2-[(E)-3,3-dimethylbut-1-enyl]-1,3-dithiane
CID 22421081
2-Tert-butyl-2-(3,3-dimethylbut-1-enyl)-1,3-dithiane
CID 54261222
2-(2,2-dimethylpropyl)-3,6-dihydro-2H-thiopyran
CID 58911952
6-(2,2-dimethylpropyl)-3,6-dihydro-2H-thiopyran
CID 69621360

Frequently Asked Questions

What is the IUPAC name of 2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane?
The IUPAC name of 2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane (CID 577124) is 2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane.
What is the SMILES notation for 2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane?
The canonical SMILES for 2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane is CC1(C)C=CC(C)(C2SCCCS2)CC1.
What is the InChIKey of 2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane?
The InChIKey is WENBYMOTYOWLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S2/c1-12(2)5-7-13(3,8-6-12)11-14-9-4-10-15-11/h5,7,11H,4,6,8-10H2,1-3H3.
What are the key properties of 2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane?
2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane has a molecular weight of 242.45 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,4-trimethylcyclohex-2-en-1-yl)-1,3-dithiane is sourced from PubChem (CID 577124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).