Basic information
- Standard SMILES
O=C(O)c1cc(SCCc2ccccc2)c[nH]1- InChIKey
QJZBHUGZASNDCL-UHFFFAOYSA-N- Molecular formula
- C13H13NO2S
- Average molar mass
- 247.31 g/mol
- Monoisotopic mass
- 247.06669983
Names & identifiers
- Preferred name
- 4-(phenethylthio)-1H-pyrrole-2-carboxylic acid
- IUPAC
- 4-(2-phenylethylsulfanyl)-1H-pyrrole-2-carboxylic acid
Names & synonyms
SCHEMBL1929964QJZBHUGZASNDCL-UHFFFAOYSA-N4-(phenethylthio)-1H-pyrrole-2-carboxylic acid
Database identifiers
- PubChem CID
- 67215201
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 78.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 254
Related reactions
6 records
Compound notes
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