2H-1-benzothiopyran-2-thione

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Basic information

CAS: 2054-33-3
Standard SMILES: S=c1ccc2ccccc2s1
InChIKey: ZOVFLKOKOZVLQC-UHFFFAOYSA-N
Molecular formula: C9H6S2
Average molar mass: 178.3 g/mol
Monoisotopic mass: 177.99109254

Names & identifiers

Preferred name: 2H-1-benzothiopyran-2-thione
IUPAC: thiochromene-2-thione

Names & synonyms

2H-1-benzothiopyran-2-thione2H-thiochromene-2-thionedithiocoumarin2054-33-3SCHEMBL8514755CHEMBL3759932SCHEMBL31185148DTXSID30348780InChI=1/C9H6S2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6

Database identifiers

CAS: 2054-33-3
PubChem CID: 640625
DTXSID: DTXSID30348780
ChEMBL: CHEMBL3759932

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 57.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 196

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Compound notes

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