Basic information
- Standard SMILES
CC(C)(C)N1C(=O)C=C(c2ccc(CCN)cc2)S1(=O)=O- InChIKey
UFGOSJUOSDRCMY-UHFFFAOYSA-N- Molecular formula
- C15H20N2O3S
- Average molar mass
- 308.4 g/mol
- Monoisotopic mass
- 308.11946368
Names & identifiers
- Preferred name
- 5-[4-(2-Amino-ethyl)-phenyl]-2-tert-butyl-1,1-dioxo-1,2-dihydro-1lambda6-isothiazol-3-one
- IUPAC
- 5-[4-(2-aminoethyl)phenyl]-2-tert-butyl-1,1-dioxo-1,2-thiazol-3-one
Names & synonyms
SCHEMBL5892906UFGOSJUOSDRCMY-UHFFFAOYSA-N5-[4-(2-amino-ethyl)-phenyl]-2-tert-butyl-1,1-dioxo-1,2-dihydro-1lambda6-isothiazol-3-one
Database identifiers
- PubChem CID
- 21879384
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 88.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 532
Related reactions
2 records
Compound notes
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