1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene

C13H22S2 — CID 134988634

IUPAC1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene
SMILESCC1(C)C=C(CS2=CSCCC2)CCC1
InChIInChI=1S/C13H22S2/c1-13(2)6-3-5-12(9-13)10-15-8-4-7-14-11-15/h9,11H,3-8,10H2,1-2H3
InChIKeyGTZVFFFJSDNKNY-UHFFFAOYSA-N
MW242.45 g/mol
LogP4.29
Rot. Bonds2

About 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene

1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene (PubChem CID 134988634) has the molecular formula C13H22S2 and a molecular weight of 242.45 g/mol. Its IUPAC name is 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene.

Molecular Properties

Compound Name1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene
PubChem CID134988634
Molecular FormulaC13H22S2
Molecular Weight242.45 g/mol
Exact Mass242.12
IUPAC Name1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene
SMILESCC1(C)C=C(CS2=CSCCC2)CCC1
InChIInChI=1S/C13H22S2/c1-13(2)6-3-5-12(9-13)10-15-8-4-7-14-11-15/h9,11H,3-8,10H2,1-2H3
InChIKeyGTZVFFFJSDNKNY-UHFFFAOYSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7,9,9-Trimethyl-1,4-dithiaspiro[4.5]dec-6-ene
CID 12616889
Bis(5,5-dimethyl-3-thioxo-1-cyclohexenyl) sulfide
CID 15420836
1-[(3,3-Dimethylcyclohexen-1-yl)methyl]-1,3-dithian-1-ium
CID 86241907
methyl (1S)-2,6,6-trimethylcyclohex-2-ene-1-carbodithioate
CID 641988
Methyl 2,6,6-trimethylcyclohex-2-ene-1-carbodithioate
CID 21579414
3-Ethylsulfanyl-5,5-dimethylcyclohex-2-ene-1-thione
CID 12447337
1-[(5,5-Dimethylcyclohexen-1-yl)methyl]thiolan-1-ium
CID 57689658
3-(Cyclohexylmethylsulfanyl)-5,5-dimethylcyclohex-2-ene-1-thione
CID 89489466
1-(4-Tert-butylcyclohexa-1,3-dien-1-yl)thian-1-ium
CID 140617670
5,5-Dimethyl-3-propylsulfanylcyclohex-2-ene-1-thione;phosphane
CID 141954939
Dibutyl-(1,4-dimethylcyclohex-3-en-1-yl)sulfanium;ethane;2,4,4-trimethylpent-1-ene
CID 143869335
(E)-3-tert-butyl-6-(2,2-dimethylpropylsulfanyl)hex-2-ene
CID 155110041

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene?
The IUPAC name of 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene (CID 134988634) is 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene.
What is the SMILES notation for 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene?
The canonical SMILES for 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene is CC1(C)C=C(CS2=CSCCC2)CCC1.
What is the InChIKey of 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene?
The InChIKey is GTZVFFFJSDNKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22S2/c1-13(2)6-3-5-12(9-13)10-15-8-4-7-14-11-15/h9,11H,3-8,10H2,1-2H3.
What are the key properties of 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene?
1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene has a molecular weight of 242.45 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3-dimethylcyclohexen-1-yl)methyl]-1λ4,3-dithiacyclohexene is sourced from PubChem (CID 134988634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).