Basic information
- Standard SMILES
CC1=C(C(=O)Nc2ccc(Cl)c(C(=O)OC(C)C)c2)SCCS1- InChIKey
SISUUPRXIZXFDE-UHFFFAOYSA-N- Molecular formula
- C16H18ClNO3S2
- Average molar mass
- 371.9 g/mol
- Monoisotopic mass
- 371.0416635
Names & identifiers
- Preferred name
- Isopropyl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-dithiine-5-carbonyl)amino]benzoate
- IUPAC
- propan-2-yl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-dithiine-5-carbonyl)amino]benzoate
Names & synonyms
SCHEMBL9197113SISUUPRXIZXFDE-UHFFFAOYSA-N1-Methylethyl 2-chloro-5-[[(5,6-dihydro-3-methyl-1,4-dithiin-2-yl)carbonyl]amino]benzoateisopropyl 2-chloro-5-[(6-methyl-2,3-dihydro-1,4-dithiine-5-carbonyl)amino]benzoateMethylethyl 2-chloro-5-[(6-methyl(2,3-dihydro-1,4-dithiin-5-yl))carbonylamino]benzoate
Database identifiers
- PubChem CID
- 503281
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 496
Related reactions
2 records
Compound notes
Loading…