Basic information
- CAS
789-98-0- Standard SMILES
COc1ccc2sc(-c3ccccc3)cc(=O)c2c1- InChIKey
NQJDVDOBFJHBKX-UHFFFAOYSA-N- Molecular formula
- C16H12O2S
- Average molar mass
- 268.3 g/mol
- Monoisotopic mass
- 268.05580079
Names & identifiers
- Preferred name
- 4H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-
- IUPAC
- 6-methoxy-2-phenylthiochromen-4-one
Names & synonyms
789-98-04H-1-Benzothiopyran-4-one, 6-methoxy-2-phenyl-RefChem:10718856-Methoxythioflavone6-methoxy-2-phenyl-4H-thiochromen-4-oneBRN 02190066-methoxy-2-phenylthiochromen-4-oneNSC3643531-Thioflavone, 6-methoxy-5-18-02-00259 (Beilstein Handbook Reference)CHEMBL418641NQJDVDOBFJHBKX-UHFFFAOYSA-N
Show more names
DTXSID1010001296-Methoxy-2-phenyl-thiochromen-4-oneNSC 364353NSC-364353DS-0091216-Methoxy-2-phenyl-4H-1-benzothiopyran-4-one
Database identifiers
- CAS
789-98-0- PubChem CID
- 100772
- DTXSID
DTXSID101000129- ChEMBL
CHEMBL418641
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 371
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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