3-[{2-(1,3-Benzodioxol-5-yl)ethyl}thio]propionamide
Basic information
- Standard SMILES
NC(=O)CCSCCc1ccc2c(c1)OCO2- InChIKey
LIQVHIOAGZQFKI-UHFFFAOYSA-N- Molecular formula
- C12H15NO3S
- Average molar mass
- 253.32 g/mol
- Monoisotopic mass
- 253.07726451
Names & identifiers
- Preferred name
- 3-[{2-(1,3-Benzodioxol-5-yl)ethyl}thio]propionamide
- IUPAC
- 3-[2-(1,3-benzodioxol-5-yl)ethylsulfanyl]propanamide
Names & synonyms
SCHEMBL9150165LIQVHIOAGZQFKI-UHFFFAOYSA-N3-[{2-(1,3-Benzodioxol-5-yl)ethyl}thio]propionamide
Database identifiers
- PubChem CID
- 19001682
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 86.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 262
Related reactions
2 records
Compound notes
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