3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol

C6H6S4 — CID 88755306

IUPAC3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol
SMILESS=S1C2C3SC3C=CC21S
InChIInChI=1S/C6H6S4/c7-6-2-1-3-4(9-3)5(6)10(6)8/h1-5,7H
InChIKeyNCXRSEVEBYTWEZ-UHFFFAOYSA-N
MW206.38 g/mol
LogP1.13
Rot. Bonds

About 3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol

3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol (PubChem CID 88755306) has the molecular formula C6H6S4 and a molecular weight of 206.38 g/mol. Its IUPAC name is 3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol.

Molecular Properties

Compound Name3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol
PubChem CID88755306
Molecular FormulaC6H6S4
Molecular Weight206.38 g/mol
Exact Mass205.94
IUPAC Name3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol
SMILESS=S1C2C3SC3C=CC21S
InChIInChI=1S/C6H6S4/c7-6-2-1-3-4(9-3)5(6)10(6)8/h1-5,7H
InChIKeyNCXRSEVEBYTWEZ-UHFFFAOYSA-N
XLogP1.13
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol?
The IUPAC name of 3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol (CID 88755306) is 3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol.
What is the SMILES notation for 3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol?
The canonical SMILES for 3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol is S=S1C2C3SC3C=CC21S.
What is the InChIKey of 3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol?
The InChIKey is NCXRSEVEBYTWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S4/c7-6-2-1-3-4(9-3)5(6)10(6)8/h1-5,7H.
What are the key properties of 3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol?
3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol has a molecular weight of 206.38 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanylidene-3λ4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol is sourced from PubChem (CID 88755306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).