3-(1-ethenylcyclohexyl)-3H-dithiole

C11H16S2 — CID 22728351

IUPAC3-(1-ethenylcyclohexyl)-3H-dithiole
SMILESC=CC1(C2C=CSS2)CCCCC1
InChIInChI=1S/C11H16S2/c1-2-11(7-4-3-5-8-11)10-6-9-12-13-10/h2,6,9-10H,1,3-5,7-8H2
InChIKeyZPBRQISBLCCAKZ-UHFFFAOYSA-N
MW212.38 g/mol
LogP4.40
Rot. Bonds2

About 3-(1-ethenylcyclohexyl)-3H-dithiole

3-(1-ethenylcyclohexyl)-3H-dithiole (PubChem CID 22728351) has the molecular formula C11H16S2 and a molecular weight of 212.38 g/mol. Its IUPAC name is 3-(1-ethenylcyclohexyl)-3H-dithiole.

Molecular Properties

Compound Name3-(1-ethenylcyclohexyl)-3H-dithiole
PubChem CID22728351
Molecular FormulaC11H16S2
Molecular Weight212.38 g/mol
Exact Mass212.07
IUPAC Name3-(1-ethenylcyclohexyl)-3H-dithiole
SMILESC=CC1(C2C=CSS2)CCCCC1
InChIInChI=1S/C11H16S2/c1-2-11(7-4-3-5-8-11)10-6-9-12-13-10/h2,6,9-10H,1,3-5,7-8H2
InChIKeyZPBRQISBLCCAKZ-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethenylcyclohexyl)-3H-dithiole?
The IUPAC name of 3-(1-ethenylcyclohexyl)-3H-dithiole (CID 22728351) is 3-(1-ethenylcyclohexyl)-3H-dithiole.
What is the SMILES notation for 3-(1-ethenylcyclohexyl)-3H-dithiole?
The canonical SMILES for 3-(1-ethenylcyclohexyl)-3H-dithiole is C=CC1(C2C=CSS2)CCCCC1.
What is the InChIKey of 3-(1-ethenylcyclohexyl)-3H-dithiole?
The InChIKey is ZPBRQISBLCCAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16S2/c1-2-11(7-4-3-5-8-11)10-6-9-12-13-10/h2,6,9-10H,1,3-5,7-8H2.
What are the key properties of 3-(1-ethenylcyclohexyl)-3H-dithiole?
3-(1-ethenylcyclohexyl)-3H-dithiole has a molecular weight of 212.38 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethenylcyclohexyl)-3H-dithiole is sourced from PubChem (CID 22728351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).