2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane

C16H26S2 — CID 10880564

IUPAC2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane
SMILESC=CCC1(C2=C(C)CCCC2(C)C)SCCCS1
InChIInChI=1S/C16H26S2/c1-5-9-16(17-11-7-12-18-16)14-13(2)8-6-10-15(14,3)4/h5H,1,6-12H2,2-4H3
InChIKeyIEFFHWVVOXOWBQ-UHFFFAOYSA-N
MW282.52 g/mol
LogP5.66
Rot. Bonds3

About 2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane

2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane (PubChem CID 10880564) has the molecular formula C16H26S2 and a molecular weight of 282.52 g/mol. Its IUPAC name is 2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane.

Molecular Properties

Compound Name2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane
PubChem CID10880564
Molecular FormulaC16H26S2
Molecular Weight282.52 g/mol
Exact Mass282.15
IUPAC Name2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane
SMILESC=CCC1(C2=C(C)CCCC2(C)C)SCCCS1
InChIInChI=1S/C16H26S2/c1-5-9-16(17-11-7-12-18-16)14-13(2)8-6-10-15(14,3)4/h5H,1,6-12H2,2-4H3
InChIKeyIEFFHWVVOXOWBQ-UHFFFAOYSA-N
XLogP5.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.52
LogP ≤ 55.66
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-[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
2-(4-Prop-1-en-2-ylcyclohexen-1-yl)-1,3-dithiane
CID 85928606
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
2,2,4,9,9,11-Hexamethyl-13,15-dithiadispiro[5.0.57.36]pentadeca-4,11-diene
CID 134936243
7,11,14,14-Tetramethyl-1,4-dithiadispiro[4.2.58.25]pentadeca-6,10-diene
CID 134936870
1-[(3,3-Dimethylcyclohexen-1-yl)methyl]-1lambda4,3-dithiacyclohexene
CID 134988634
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
CID 178270023
CID 178270023
2-(1,4,4-Trimethylcyclohex-2-enyl)[1,3]dithiane
CID 577124

Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane?
The IUPAC name of 2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane (CID 10880564) is 2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane.
What is the SMILES notation for 2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane?
The canonical SMILES for 2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane is C=CCC1(C2=C(C)CCCC2(C)C)SCCCS1.
What is the InChIKey of 2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane?
The InChIKey is IEFFHWVVOXOWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S2/c1-5-9-16(17-11-7-12-18-16)14-13(2)8-6-10-15(14,3)4/h5H,1,6-12H2,2-4H3.
What are the key properties of 2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane?
2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane has a molecular weight of 282.52 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enyl-2-(2,6,6-trimethylcyclohexen-1-yl)-1,3-dithiane is sourced from PubChem (CID 10880564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).