2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane

C15H24S2 — CID 101098775

IUPAC2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane
SMILESCC1=C(/C=C/C2SCCCS2)C(C)(C)CCC1
InChIInChI=1S/C15H24S2/c1-12-6-4-9-15(2,3)13(12)7-8-14-16-10-5-11-17-14/h7-8,14H,4-6,9-11H2,1-3H3/b8-7+
InChIKeyJHFLJGZLAZYQJD-BQYQJAHWSA-N
MW268.49 g/mol
LogP5.27
Rot. Bonds2

About 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane

2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane (PubChem CID 101098775) has the molecular formula C15H24S2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane
PubChem CID101098775
Molecular FormulaC15H24S2
Molecular Weight268.49 g/mol
Exact Mass268.13
IUPAC Name2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane
SMILESCC1=C(/C=C/C2SCCCS2)C(C)(C)CCC1
InChIInChI=1S/C15H24S2/c1-12-6-4-9-15(2,3)13(12)7-8-14-16-10-5-11-17-14/h7-8,14H,4-6,9-11H2,1-3H3/b8-7+
InChIKeyJHFLJGZLAZYQJD-BQYQJAHWSA-N
XLogP5.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.49
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(2-Fluorotetradeca-2,8-dienyl)cyclohexyl]-1,3-dithiane
CID 57265978
(2S)-2-[(1S)-1,5-dimethyl-6-methylidenecyclohexa-2,4-dien-1-yl]thiane
CID 11074932
1-[(3,3-Dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium
CID 86241907
2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane
CID 101990154
7,11,14,14-Tetramethyl-1,4-dithiadispiro[4.2.58.25]pentadeca-6,10-diene
CID 134936870
2-(4,4-Dimethyl-cyclohex-2-enylidene)-[1,3]dithiane
CID 611215
2-[1-Methyl-2-(2,6,6-trimethylcyclohex-2-enyl)vinyl][1,3]dithiane
CID 5370865
2-[(1Z,3E,5E,7E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-1,3,5,7-tetraenyl]-1,3-dithiane
CID 9820957
9-Ethenyl-8,11,11-trimethyl-7-prop-2-ynylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
CID 10041959
(3aR)-3a-methyl-3-methylidenespiro[1,2,4,5-tetrahydroindene-6,2'-1,3-dithiane]
CID 10083586
9-Ethenyl-10-methyl-11-propa-1,2-dienylsulfanyl-1,5-dithiaspiro[5.5]undec-9-ene
CID 10402341
9-Ethenyl-8,11,11-trimethyl-7-propa-1,2-dienylsulfanyl-1,5-dithiaspiro[5.5]undec-8-ene
CID 10426441

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane?
The IUPAC name of 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane (CID 101098775) is 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane.
What is the SMILES notation for 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane?
The canonical SMILES for 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane is CC1=C(/C=C/C2SCCCS2)C(C)(C)CCC1.
What is the InChIKey of 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane?
The InChIKey is JHFLJGZLAZYQJD-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H24S2/c1-12-6-4-9-15(2,3)13(12)7-8-14-16-10-5-11-17-14/h7-8,14H,4-6,9-11H2,1-3H3/b8-7+.
What are the key properties of 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane?
2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane has a molecular weight of 268.49 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-1,3-dithiane is sourced from PubChem (CID 101098775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).