3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol

C6H6S3 — CID 141280562

IUPAC3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol
SMILESSC12SC1C=CC1SC12
InChIInChI=1S/C6H6S3/c7-6-4(9-6)2-1-3-5(6)8-3/h1-5,7H
InChIKeyUMIRHPYFUOCJIM-UHFFFAOYSA-N
MW174.31 g/mol
LogP1.78
Rot. Bonds

About 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol

3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol (PubChem CID 141280562) has the molecular formula C6H6S3 and a molecular weight of 174.31 g/mol. Its IUPAC name is 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol.

Molecular Properties

Compound Name3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol
PubChem CID141280562
Molecular FormulaC6H6S3
Molecular Weight174.31 g/mol
Exact Mass173.96
IUPAC Name3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol
SMILESSC12SC1C=CC1SC12
InChIInChI=1S/C6H6S3/c7-6-4(9-6)2-1-3-5(6)8-3/h1-5,7H
InChIKeyUMIRHPYFUOCJIM-UHFFFAOYSA-N
XLogP1.78
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 51.78
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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Related Compounds

p-Fluorobenzenedisulfide
CID 154100241
Benzene disulfide
CID 86611018
1-Fluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 87538700
1,6-Difluoro-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 150272162
3,8-Dithiatricyclo[5.1.0.02,4]oct-5-ene;hexane
CID 88746966
3-Sulfanylidene-3lambda4,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol
CID 88755306
3,8-Dithiatricyclo[5.1.0.02,4]oct-5-ene-4-thiol
CID 149672958
4-Methylsulfanyl-3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene
CID 175159377
3,8-Dithiatricyclo[5.1.0.02,4]oct-5-ene;methane
CID 175606471
CID 176246386
CID 176246386

Frequently Asked Questions

What is the IUPAC name of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol?
The IUPAC name of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol (CID 141280562) is 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol.
What is the SMILES notation for 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol?
The canonical SMILES for 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol is SC12SC1C=CC1SC12.
What is the InChIKey of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol?
The InChIKey is UMIRHPYFUOCJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6S3/c7-6-4(9-6)2-1-3-5(6)8-3/h1-5,7H.
What are the key properties of 3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol?
3,8-dithiatricyclo[5.1.0.02,4]oct-5-ene-1-thiol has a molecular weight of 174.31 g/mol, XLogP of 1.78, 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-ene-1-thiol is sourced from PubChem (CID 141280562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).