3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

C6H6S2 — CID 86611018

IUPAC3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESC1=CC2SC2C2SC12
InChIInChI=1S/C6H6S2/c1-2-4-6(8-4)5-3(1)7-5/h1-6H
InChIKeyBSBWHJJQLLJPOP-UHFFFAOYSA-N
MW142.25 g/mol
LogP1.52
Rot. Bonds

About 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene

3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (PubChem CID 86611018) has the molecular formula C6H6S2 and a molecular weight of 142.25 g/mol. Its IUPAC name is 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.

Molecular Properties

Compound Name3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
PubChem CID86611018
Molecular FormulaC6H6S2
Molecular Weight142.25 g/mol
Exact Mass141.99
IUPAC Name3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
SMILESC1=CC2SC2C2SC12
InChIInChI=1S/C6H6S2/c1-2-4-6(8-4)5-3(1)7-5/h1-6H
InChIKeyBSBWHJJQLLJPOP-UHFFFAOYSA-N
XLogP1.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The IUPAC name of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene (CID 86611018) is 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene.
What is the SMILES notation for 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The canonical SMILES for 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is C1=CC2SC2C2SC12.
What is the InChIKey of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
The InChIKey is BSBWHJJQLLJPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S2/c1-2-4-6(8-4)5-3(1)7-5/h1-6H.
What are the key properties of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene?
3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene has a molecular weight of 142.25 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene is sourced from PubChem (CID 86611018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).