4,8-Dioxothieno[3,2-f][1]benzothiole-2-carbaldehyde

HCID 375902

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Basic information

CAS: 239100-02-8
Standard SMILES: O=Cc1cc2c(s1)C(=O)c1sccc1C2=O
InChIKey: BNSGSFPTSNIIMM-UHFFFAOYSA-N
Molecular formula: C11H4O3S2
Average molar mass: 248.3 g/mol
Monoisotopic mass: 247.96018633

Names & identifiers

Preferred name: 4,8-Dioxothieno[3,2-f][1]benzothiole-2-carbaldehyde
IUPAC: 4,8-dioxothieno[3,2-f][1]benzothiole-2-carbaldehyde

Names & synonyms

239100-02-84,8-dioxothieno[3,2-f][1]benzothiole-2-carbaldehydeNSC6562394,8-dioxo-4,8-dihydrobenzo[1,2-b:5,4-b']bisthiophene-2-carbaldehydeNCIChal_000018Neuro_000378CHEMBL2003125DTXSID10327432CCG-36215NSC-656239NCI60_019455Benzo[1,4-b']dithiophene-2-carboxaldehyde, 4,8-dioxo-

Database identifiers

CAS: 239100-02-8
PubChem CID: 375902
DTXSID: DTXSID10327432
ChEMBL: CHEMBL2003125

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 108 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 368

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