Naphtho(2,1-b)thiophene-6,9-dione, 1,2,5,9b-tetrahydro-4-methyl-, 3,3-dioxide

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Basic information

CAS: 125219-84-3
Standard SMILES: CC1=C2C(CCS2(=O)=O)C2=C(C1)C(=O)C=CC2=O
InChIKey: MVIZUMXFVADBOJ-UHFFFAOYSA-N
Molecular formula: C13H12O4S
Average molar mass: 264.3 g/mol
Monoisotopic mass: 264.04563003

Names & identifiers

Preferred name: Naphtho(2,1-b)thiophene-6,9-dione, 1,2,5,9b-tetrahydro-4-methyl-, 3,3-dioxide
IUPAC: 4-methyl-3,3-dioxo-1,2,5,9b-tetrahydrobenzo[e][1]benzothiole-6,9-dione

Names & synonyms

BRN 35561014-Methyl-3,3,6,9-tetraoxo-1,2,5,6,9,9b-hexahydrothieno(3,2-a)naphthalene125219-84-31,2,5,9b-Tetrahydro-4-methylnaphtho(2,1-b)thiophene-6,9-dione 3,3-dioxideNaphtho(2,1-b)thiophene-6,9-dione, 1,2,5,9b-tetrahydro-4-methyl-, 3,3-dioxideRefChem:365445DTXSID809250454-Methyl-5,9b-dihydro-1H-3lambda~6~-naphtho[2,1-b]thiophene-3,3,6,9(2H)-tetrone

Database identifiers

CAS: 125219-84-3
PubChem CID: 3079334
DTXSID: DTXSID80925045

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 76.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 18
Formal charge: 0
Complexity: 668

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Compound notes

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