Thiarubrine D
Basic information
- CAS
126624-07-5- Standard SMILES
CC#CC1=CC=C(C#CC#CC2CO2)SS1- InChIKey
UNABNUQQYPYJEQ-UHFFFAOYSA-N- Molecular formula
- C13H8OS2
- Average molar mass
- 244.3 g/mol
- Monoisotopic mass
- 244.00165722
Overview
2-[4-(6-Prop-1-ynyldithiin-3-yl)buta-1,3-diynyl]oxirane has been reported in Ambrosia chamissonis with data available.
Names & identifiers
- Preferred name
- Thiarubrine D
- IUPAC
- 2-[4-(6-prop-1-ynyldithiin-3-yl)buta-1,3-diynyl]oxirane
- English name
- thiarubrine D
- Molecular formula
- C13H8OS2
- Molecular weight
- 244.33
Names & synonyms
Thiarubrine D126624-07-5RefChem:9329472-[4-(6-prop-1-ynyldithiin-3-yl)buta-1,3-diynyl]oxiraneSCHEMBL9471531DTXSID909256372-{4-[6-(prop-1-yn-1-yl)-1,2-dithiin-3-yl]buta-1,3-diyn-1-yl}oxirane3-(5,6-Epoxy-1,3-hexadiynyl)-6-(1-propynyl)-1,2-dithiinOxirane, (4-(6-(1-propynyl)-1,2-dithiin-3-yl)-1,3-butadiynyl)-1,2-Dithiin, 3-[4-(2-oxiranyl)-1,3-butadiyn-1-yl]-6-(1-propyn-1-yl)-
Database identifiers
- CAS
126624-07-5- PubChem CID
- 72387
- DTXSID
DTXSID90925637- Nikkaji
- J720.477I
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 63.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 557
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Compound notes
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