3-(5-Hexene-1,3-diyn-1-yl)-6-(1-propyn-1-yl)-1,2-dithiin
Basic information
- CAS
63543-09-9- Standard SMILES
C=CC#CC#CC1=CC=C(C#CC)SS1- InChIKey
XZHCLKKXXPKULI-UHFFFAOYSA-N- Molecular formula
- C13H8S2
- Average molar mass
- 228.3 g/mol
- Monoisotopic mass
- 228.0067426
Overview
Thiarubrine A is an organosulfur heterocyclic compound.
Names & identifiers
- Preferred name
- 3-(5-Hexene-1,3-diyn-1-yl)-6-(1-propyn-1-yl)-1,2-dithiin
- IUPAC
- 3-hex-5-en-1,3-diynyl-6-prop-1-ynyldithiine
- English name
- thiarubrine A
- Molecular formula
- C13H8S2
- Molecular weight
- 228.33
Names & synonyms
Thiarubrine Athiarubrin a63543-09-9Thiarubrin(e) A3-hex-5-en-1,3-diynyl-6-prop-1-ynyldithiineDVV5W0EG1Z3-(5-Hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin1,2-Dithiin, 3-(5-hexene-1,3-diynyl)-6-(1-propynyl)-DTXSID802129473-hex-5-en-1,3-diynyl-6-prop-1-ynyl-dithiine1-(2-Methyleth-1-yn)-4-(hex-1,3-diyn-5-ene)-2,3-dithiacyclohex-1,3-dieneRefChem:911031
Show more names
1,2-Dithiin, 3-(5-hexene-1,3-diyn-1-yl)-6-(1-propyn-1-yl)-
DTXCID101354383-(5-Hexene-1,3-diyn-1-yl)-6-(1-propyn-1-yl)-1,2-dithiin3-(hexa-5-en-1,3-diyn-1-yl)-6-(prop-1-yn-1-yl)-1,2-dithiineUNII-DVV5W0EG1ZThiorubrine ATHIARUBRINE A [MI]CHEBI:9538SCHEMBL1653142
Database identifiers
- CAS
63543-09-9- PubChem CID
- 72386
- DTXSID
DTXSID80212947- ChEBI
CHEBI:9538- UNII
- DVV5W0EG1Z
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 50.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 521
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
Physicochemical properties
- Boiling point
- 329.9 · 329.9±42.0 °C(Predicted)
- Density
- 1.24 · 1.24±0.1 g/cm3(Predicted)
- FDA UNII
- 5 W0EG1Z · DVV5W0EG1Z
Chemistry & industry
Applications
DescriptionThiarubrine A [3-(5-hexene-1,3-diynyl)-6-(1-propynyl)-1,2-dithiin], a major leaf phytochemical of these trees, has been shown to exhibit a wide spectrum of potent antiviral, antifungal, and antibacterial activities.[1]
Additional notes
DefinitionChEBI: Thiarubrine A is an organosulfur heterocyclic compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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