2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane

C16H26S2 — CID 5370865

IUPAC2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane
SMILESCC1=CCCC(C)(C)C1/C=C(\C)C1SCCCS1
InChIInChI=1S/C16H26S2/c1-12-7-5-8-16(3,4)14(12)11-13(2)15-17-9-6-10-18-15/h7,11,14-15H,5-6,8-10H2,1-4H3/b13-11+
InChIKeyCMINKKWECRJHER-ACCUITESSA-N
MW282.52 g/mol
LogP5.51
Rot. Bonds2

About 2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane

2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane (PubChem CID 5370865) has the molecular formula C16H26S2 and a molecular weight of 282.52 g/mol. Its IUPAC name is 2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane.

Molecular Properties

Compound Name2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane
PubChem CID5370865
Molecular FormulaC16H26S2
Molecular Weight282.52 g/mol
Exact Mass282.15
IUPAC Name2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane
SMILESCC1=CCCC(C)(C)C1/C=C(\C)C1SCCCS1
InChIInChI=1S/C16H26S2/c1-12-7-5-8-16(3,4)14(12)11-13(2)15-17-9-6-10-18-15/h7,11,14-15H,5-6,8-10H2,1-4H3/b13-11+
InChIKeyCMINKKWECRJHER-ACCUITESSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane with MolForge

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Related Compounds

2-(4-Prop-1-en-2-ylcyclohexen-1-yl)-1,3-dithiane
CID 85928606
7,11,14,14-Tetramethyl-1,4-dithiadispiro[4.2.58.25]pentadeca-6,10-diene
CID 134936870
1-methyl-4-[(5E)-6-methyl-7,7-bis(methylsulfanyl)hepta-1,5-dien-2-yl]cyclohexene
CID 12453920
7,9,9-Trimethyl-1,4-dithiaspiro[4.5]dec-6-ene
CID 12616889
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
(1s,5s)-4,6,6-Trimethylspiro[bicyclo[3.1.1]hept-3-ene-2,2'-[1,3]dithiolane]
CID 129753267
2-Methyl-5-isopropenyl-1,3-bis-(allylthio)cyclohex-1-ene
CID 129820351
2-methyl-2-[(E)-2-(2,6,6-trimethylcyclohex-2-en-1-yl)ethenyl]-1,3-dithiolane
CID 134938118
1-methyl-4-(1-methylthian-1-ium-4-yl)-3,6-dihydro-2H-thiopyran-1-ium
CID 3087754
methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate
CID 641988
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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane?
The IUPAC name of 2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane (CID 5370865) is 2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane.
What is the SMILES notation for 2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane?
The canonical SMILES for 2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane is CC1=CCCC(C)(C)C1/C=C(\C)C1SCCCS1.
What is the InChIKey of 2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane?
The InChIKey is CMINKKWECRJHER-ACCUITESSA-N. The full InChI is InChI=1S/C16H26S2/c1-12-7-5-8-16(3,4)14(12)11-13(2)15-17-9-6-10-18-15/h7,11,14-15H,5-6,8-10H2,1-4H3/b13-11+.
What are the key properties of 2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane?
2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane has a molecular weight of 282.52 g/mol, XLogP of 5.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(2,6,6-trimethylcyclohex-2-en-1-yl)prop-1-en-2-yl]-1,3-dithiane is sourced from PubChem (CID 5370865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).