Completing data — usually done within a minute
Basic information
- CAS
114380-04-0- Standard SMILES
COc1ccc(C(=O)O)cc1N=C=S- InChIKey
FDXYXFKOGQCAFR-UHFFFAOYSA-N- Molecular formula
- C9H7NO3S
- Average molar mass
- 209.22 g/mol
- Monoisotopic mass
- 209.01466408
Names & identifiers
- Preferred name
- 3-Isothiocyanato-4-methoxybenzoic acid
- IUPAC
- 3-isothiocyanato-4-methoxybenzoic acid
Names & synonyms
3-isothiocyanato-4-methoxybenzoic acid114380-04-0SCHEMBL2919702DTXSID20657893FDXYXFKOGQCAFR-UHFFFAOYSA-NDB-331365
Database identifiers
- CAS
114380-04-0- PubChem CID
- 44206306
- DTXSID
DTXSID20657893
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 91 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 263
Related reactions
2 records
Compound notes
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