4H-1-Benzothiopyran-4-one
Basic information
- CAS
491-39-4- Standard SMILES
O=c1ccsc2ccccc12- InChIKey
DHSYDTXGFJPXKA-UHFFFAOYSA-N- Molecular formula
- C9H6OS
- Average molar mass
- 162.21 g/mol
- Monoisotopic mass
- 162.01393598
Names & identifiers
- Preferred name
- 4H-1-Benzothiopyran-4-one
- IUPAC
- thiochromen-4-one
- English name
- 1-thiochromone
- Molecular formula
- C9H6OS
- Molecular weight
- 162.21
Names & synonyms
4H-1-Benzothiopyran-4-one1-Thiochromone491-39-4DTXSID00197681RefChem:436840DTXCID60120172661-520-74H-thiochromen-4-onethiochromen-4-oneMLS0026390051-ThiachromoneSCHEMBL930940
Show more names
SCHEMBL9540954CHEMBL1901587SCHEMBL29595391DHSYDTXGFJPXKA-UHFFFAOYSA-NHMS3093P07NSC24664NSC 24664NSC-24664
Database identifiers
- CAS
491-39-4- PubChem CID
- 95225
- DTXSID
DTXSID00197681- ChEMBL
CHEMBL1901587- EC Number
- 661-520-7
- Nikkaji
- J11.664E
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 42.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 198
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Suppliers
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Related reactions
0 records
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Compound notes
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