(S)-4-methyl-2-(3-oxobenzo[d]isothiazol-2(3H)-yl)pentanoic acid
Basic information
- CAS
1212136-21-4- Standard SMILES
CC(C)C[C@@H](C(=O)O)n1sc2ccccc2c1=O- InChIKey
WTOCONRTVKSQIG-JTQLQIEISA-N- Molecular formula
- C13H15NO3S
- Average molar mass
- 265.33 g/mol
Names & identifiers
- Preferred name
- (S)-4-methyl-2-(3-oxobenzo[d]isothiazol-2(3H)-yl)pentanoic acid
- IUPAC
- (2S)-4-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid
- English name
- (2S)-4-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoic acid
- Molecular formula
- C13H15NO3S
- Molecular weight
- 265.3281
Names & synonyms
1212136-21-4(2S)-4-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)pentanoic acid(S)-4-methyl-2-(3-oxobenzo[d]isothiazol-2(3H)-yl)pentanoic acid(2S)-4-methyl-2-(3-oxo-1,2-benzothiazol-2-yl)pentanoic acid(2S)-4-methyl-2-(3-oxo-1,2-benzothiazol-2(3H)-yl)pentanoic acidSTK942648AKOS005671324VS-12175CS-0273773EN300-302569(2S)-4-methyl-2-(3-oxo-2,3-dihydro-1,2-benzothiazol-2-yl)pentanoicacid(2S)-4-methyl-2-(3-oxo-1,2-benzisothiazol-2(3H)-yl)pentanoic acid
Show more names
1,2-Benzisothiazole-2(3H)-acetic acid, α-(2-methylpropyl)-3-oxo-, (αS)-
Database identifiers
- CAS
1212136-21-4
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 82.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 345
Physicochemical properties
- Boiling point
- 449.2 · 449.2±47.0 °C(Predicted)
- Density
- 1.312 · 1.312±0.06 g/cm3(Predicted)
- pka
- 3.65 · 3.65±0.21(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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