3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol

C6H6OS2 — CID 87133539

IUPAC3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol
SMILESOC12C=CC3SC3C1S2
InChIInChI=1S/C6H6OS2/c7-6-2-1-3-4(8-3)5(6)9-6/h1-5,7H
InChIKeyVUBOQPNQIMKEKI-UHFFFAOYSA-N
MW158.25 g/mol
LogP0.84
Rot. Bonds

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

3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol (PubChem CID 87133539) has the molecular formula C6H6OS2 and a molecular weight of 158.25 g/mol. Its IUPAC name is 3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol.

Molecular Properties

Compound Name3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol
PubChem CID87133539
Molecular FormulaC6H6OS2
Molecular Weight158.25 g/mol
Exact Mass157.99
IUPAC Name3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol
SMILESOC12C=CC3SC3C1S2
InChIInChI=1S/C6H6OS2/c7-6-2-1-3-4(8-3)5(6)9-6/h1-5,7H
InChIKeyVUBOQPNQIMKEKI-UHFFFAOYSA-N
XLogP0.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.25
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-en-4-ol?
The IUPAC name of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol (CID 87133539) is 3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol.
What is the SMILES notation for 3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol?
The canonical SMILES for 3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol is OC12C=CC3SC3C1S2.
What is the InChIKey of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol?
The InChIKey is VUBOQPNQIMKEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6OS2/c7-6-2-1-3-4(8-3)5(6)9-6/h1-5,7H.
What are the key properties of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol?
3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol has a molecular weight of 158.25 g/mol, XLogP of 0.84, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dithiatricyclo[5.1.0.02,4]oct-5-en-4-ol is sourced from PubChem (CID 87133539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).