Basic information
- CAS
21222-64-0- Standard SMILES
N#CSc1ccc(O)c(C(=O)O)c1- InChIKey
TWHUBOLSBIRRFW-UHFFFAOYSA-N- Molecular formula
- C8H5NO3S
- Average molar mass
- 195.2 g/mol
- Monoisotopic mass
- 194.9990142
Names & identifiers
- Preferred name
- 2-Hydroxy-5-thiocyanatobenzoic acid
- IUPAC
- 2-hydroxy-5-thiocyanatobenzoic acid
Names & synonyms
2-Hydroxy-5-thiocyanatobenzoic acid21222-64-0RefChem:87451TWHUBOLSBIRRFW-UHFFFAOYSA-NSCHEMBL13002496DTXSID5012924432-Hydroxy-5-(thiocyanato)benzoic acid5-(Cyanosulfanyl)-2-hydroxybenzoic acid #
Database identifiers
- CAS
21222-64-0- PubChem CID
- 600987
- DTXSID
DTXSID501292443- Nikkaji
- J1.397.641D
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 107 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 247
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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