7-Methoxy-1H-isothiochromen-4(3H)-one
Basic information
- CAS
16994-31-3- Standard SMILES
COc1ccc2c(c1)CSCC2=O- InChIKey
IQTWAYJTTUMULY-UHFFFAOYSA-N- Molecular formula
- C10H10O2S
- Average molar mass
- 194.25 g/mol
- Monoisotopic mass
- 194.04015073
Names & identifiers
- Preferred name
- 7-Methoxy-1H-isothiochromen-4(3H)-one
- IUPAC
- 7-methoxy-1H-isothiochromen-4-one
Names & synonyms
7-methoxyisothiochroman-4-one16994-31-37-Methoxy-1H-isothiochromen-4(3H)-one7-methoxy-1H-2-benzothiopyran-4(3H)-one8ER174A3PRUNII-8ER174A3PRNSC 282142NSC-282142DTXSID60168776ISOTHIOCHROMAN-4-ONE, 7-METHOXY-1H-2-Benzothiopyran-4(3H)-one, 7-methoxy-RefChem:106275
Show more names
DTXCID6091267NSC282142SCHEMBL9728587-methoxy-isothiochroman-4-oneIQTWAYJTTUMULY-UHFFFAOYSA-NDS-009235
Database identifiers
- CAS
16994-31-3- PubChem CID
- 323255
- DTXSID
DTXSID60168776- UNII
- 8ER174A3PR
- Nikkaji
- J2.748.711D
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 51.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 205
Related reactions
9 records
Compound notes
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