Basic information
- CAS
4361-85-7- Standard SMILES
O=C(O)c1cc2ccccc2c(=O)s1- InChIKey
MFYRORXZDLTDBJ-UHFFFAOYSA-N- Molecular formula
- C10H6O3S
- Average molar mass
- 206.22 g/mol
- Monoisotopic mass
- 206.00376505
Names & identifiers
- Preferred name
- 1-Oxo-1H-isothiochromene-3-carboxylic acid
- IUPAC
- 1-oxoisothiochromene-3-carboxylic acid
- English name
- 1-Oxo-1H-isothiochromene-3-carboxylic acid
- Molecular formula
- C10H6O3S
- Molecular weight
- 206.22
Names & synonyms
1-Oxo-1H-isothiochromene-3-carboxylic acid4361-85-7SZ2QF39N411-Oxo-1H-2-benzothiopyran-3-carboxylic acid2-Thiaisocoumarin-3-carboxylic acidNSC 403261NSC-403261UNII-SZ2QF39N41DTXSID401958881H-2-Benzothiopyran-3-carboxylic acid, 1-oxo-RefChem:76817DTXCID80118379
Show more names
1-oxoisothiochromene-3-carboxylic acidNSC4032611-oxobenzo[c]thiin-3-carboxylic acidMFCD04066444MLS000570407SCHEMBL6836536CHEMBL1506240MFYRORXZDLTDBJ-UHFFFAOYSA-N
Database identifiers
- CAS
4361-85-7- PubChem CID
- 345560
- DTXSID
DTXSID40195888- ChEMBL
CHEMBL1506240- UNII
- SZ2QF39N41
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 308
Physicochemical properties
- Melting point
- 261 · 261-263 °C
- Boiling point
- 369.7 · 369.7±42.0 °C(Predicted)
- Density
- 1.518 · 1.518±0.06 g/cm3(Predicted)
- pka
- 2.06 · 2.06±0.20(Predicted)
- FDA UNII
- 2 QF39N41 · SZ2QF39N41
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
OTAVA-BB[email protected]
PRINCETON[email protected]
Related reactions
4 records
Compound notes
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