Basic information
- Standard SMILES
CC(CCO)(C[N+](=O)[O-])SCc1ccccc1- InChIKey
AKYDRALIEYDLKR-UHFFFAOYSA-N- Molecular formula
- C12H17NO3S
- Average molar mass
- 255.34 g/mol
Names & identifiers
- Preferred name
- 3-(Benzylthio)-3-methyl-4-nitrobutan-1-ol
- IUPAC
- 3-benzylsulfanyl-3-methyl-4-nitrobutan-1-ol
Names & synonyms
SCHEMBL2656196AKYDRALIEYDLKR-UHFFFAOYSA-N3-(benzylthio)-3-methyl-4-nitrobutan-1-ol
Database identifiers
- PubChem CID
- 57475976
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 91.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 238
Related reactions
9 records
Compound notes
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