4-{[2-(Aminomethyl)phenyl]sulfanyl}phenol
Basic information
- CAS
127906-45-0- Standard SMILES
NCc1ccccc1Sc1ccc(O)cc1- InChIKey
BBKORXIIJMKPQR-UHFFFAOYSA-N- Molecular formula
- C13H13NOS
- Average molar mass
- 231.32 g/mol
- Monoisotopic mass
- 231.07178521
Names & identifiers
- Preferred name
- 4-{[2-(Aminomethyl)phenyl]sulfanyl}phenol
- IUPAC
- 4-[2-(aminomethyl)phenyl]sulfanylphenol
- English name
- 4-{[2-(aminomethyl)phenyl]sulfanyl}phenol
- Molecular formula
- C13H13NOS
- Molecular weight
- 231.31342
Names & synonyms
4-{[2-(aminomethyl)phenyl]sulfanyl}phenol4-[2-(aminomethyl)phenyl]sulfanylphenolAE-641/00358017CHEMBL3548775AE-641/30177004
Database identifiers
- CAS
127906-45-0- PubChem CID
- 826502
- ChEMBL
CHEMBL3548775
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 71.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 204
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Compound notes
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