Benzaldehyde, 4-(2,3,5,7-tetrahydro-5,7-dioxo-6H-1,4-dithiino(2,3-c)pyrrol-6-yl)-
Basic information
- CAS
54627-05-3- Standard SMILES
O=Cc1ccc(N2C(=O)C3=C(SCCS3)C2=O)cc1- InChIKey
CSZMVTYQXOHFHU-UHFFFAOYSA-N- Molecular formula
- C13H9NO3S2
- Average molar mass
- 291.3 g/mol
- Monoisotopic mass
- 291.0023855
Names & identifiers
- Preferred name
- Benzaldehyde, 4-(2,3,5,7-tetrahydro-5,7-dioxo-6H-1,4-dithiino(2,3-c)pyrrol-6-yl)-
- IUPAC
- 4-(5,7-dioxo-2,3-dihydro-[1,4]dithiino[2,3-c]pyrrol-6-yl)benzaldehyde
Names & synonyms
RA(sub 15)54627-05-3Benzaldehyde, 4-(2,3,5,7-tetrahydro-5,7-dioxo-6H-1,4-dithiino(2,3-c)pyrrol-6-yl)-DTXSID802030574-(2,3,5,7-Tetrahydro-5,7-dioxo-6H-1,4-dithiino(2,3-c)pyrrol-6-yl)benzaldehydeRefChem:321187DTXCID801255484-(5,7-dioxo-2,3,5,7-tetrahydro-6H-[1,4]dithiino[2,3-c]pyrrol-6-yl)benzaldehyde
Database identifiers
- CAS
54627-05-3- PubChem CID
- 41137
- DTXSID
DTXSID80203057
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 105 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 439
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Related reactions
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Compound notes
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