3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol

C8H4S4 — CID 175953151

IUPAC3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol
SMILESSc1cc2sc3ccsc3c2s1
InChIInChI=1S/C8H4S4/c9-6-3-5-8(12-6)7-4(11-5)1-2-10-7/h1-3,9H
InChIKeyWDYHYPUVNLXVLD-UHFFFAOYSA-N
MW228.39 g/mol
LogP4.47
Rot. Bonds

About 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol

3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol (PubChem CID 175953151) has the molecular formula C8H4S4 and a molecular weight of 228.39 g/mol. Its IUPAC name is 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol.

Molecular Properties

Compound Name3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol
PubChem CID175953151
Molecular FormulaC8H4S4
Molecular Weight228.39 g/mol
Exact Mass227.92
IUPAC Name3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol
SMILESSc1cc2sc3ccsc3c2s1
InChIInChI=1S/C8H4S4/c9-6-3-5-8(12-6)7-4(11-5)1-2-10-7/h1-3,9H
InChIKeyWDYHYPUVNLXVLD-UHFFFAOYSA-N
XLogP4.47
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.39
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol?
The IUPAC name of 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol (CID 175953151) is 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol.
What is the SMILES notation for 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol?
The canonical SMILES for 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol is Sc1cc2sc3ccsc3c2s1.
What is the InChIKey of 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol?
The InChIKey is WDYHYPUVNLXVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4S4/c9-6-3-5-8(12-6)7-4(11-5)1-2-10-7/h1-3,9H.
What are the key properties of 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol?
3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol has a molecular weight of 228.39 g/mol, XLogP of 4.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-thiol is sourced from PubChem (CID 175953151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).