3,4-dihydro-2H-1lambda6-benzothiopyran-1,1,4-trione
Basic information
- CAS
19446-96-9- Standard SMILES
O=C1CCS(=O)(=O)c2ccccc21- InChIKey
NNJAUTBXMFSABH-UHFFFAOYSA-N- Molecular formula
- C9H8O3S
- Average molar mass
- 196.22 g/mol
- Monoisotopic mass
- 196.01941529
Names & identifiers
- Preferred name
- 3,4-dihydro-2H-1lambda6-benzothiopyran-1,1,4-trione
- IUPAC
- 1,1-dioxo-2,3-dihydrothiochromen-4-one
- English name
- 1,1-DIOXO-1LAMBDA*6*-THIOCHROMAN-4-ONE
- Molecular formula
- C9H8O3S
- Molecular weight
- 196.22
Names & synonyms
3,4-dihydro-2H-1lambda6-benzothiopyran-1,1,4-trioneRefChem:486147980-138-419446-96-91,1-Dioxo-1lambda*6*-thiochroman-4-one1,1-dioxo-2,3-dihydrothiochromen-4-oneThiochromanone 1,1-dioxideThiochroman-4-one 1,1-dioxideMFCD004612964H-1-Benzothiopyran-4-one, 2,3-dihydro-, 1,1-dioxide1,1-Dioxo-1lambda6-thiochroman-4-one2,3-Dihydro-4H-thiochromen-4-one 1,1-dioxide
Show more names
8-isopropyl-5-methylchroman-4-one3,4-dihydro-2H-1-benzothiopyran-1,1,4-trione1,1-DIOXO-1LAMBDA6-THIOCHROMAN-4-ONE(WX142278)2,3-Dihydro-4H-1-benzothiopyran-4-one 1,1-dioxide
3,4-dihydro-2H-1??-benzothiopyran-1,1,4-trioneThiochroman-4-one, 1,1-dioxideNSC403926Cambridge id 5160943Thiochroman-4-one,1-dioxide1,1-Dioxo-thiochroman-4-oneorb3031146SCHEMBL2675124
Database identifiers
- CAS
19446-96-9- PubChem CID
- 345951
- DTXSID
DTXSID50323397- ChEMBL
CHEMBL3244626- EC Number
- 980-138-4
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 59.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 312
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical shift
Physicochemical properties
- Melting point
- 128 · 128-129.5 °C
- Boiling point
- 432.2 · 432.2±38.0 °C(Predicted)
- Density
- 1.408 · 1.408±0.06 g/cm3(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
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Related reactions
4 records
Compound notes
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