Basic information
- CAS
380846-91-3- Standard SMILES
CCCc1c(C)nc2ccc(C(=O)O)cc2c1SCC(=O)O- InChIKey
SBPMEKYMAVLYAH-UHFFFAOYSA-N- Molecular formula
- C16H17NO4S
- Average molar mass
- 319.4 g/mol
- Monoisotopic mass
- 319.0878292
Names & identifiers
- Preferred name
- 4-((Carboxymethyl)thio)-2-methyl-3-propyl-6-quinolinecarboxylic acid
- IUPAC
- 4-(carboxymethylsulfanyl)-2-methyl-3-propylquinoline-6-carboxylic acid
Names & synonyms
380846-91-34-[(Carboxymethyl)thio]-2-methyl-3-propyl-6-quinolinecarboxylic acid4-((Carboxymethyl)thio)-2-methyl-3-propyl-6-quinolinecarboxylic acidRefChem:286454CBMicro_042966Oprea1_581388DTXSID801159876BIM-0042957.P0014-(carboxymethylsulfanyl)-2-methyl-3-propyl-quinoline-6-carboxylic acid4-[(Carboxymethyl)sulfanyl]-2-methyl-3-propylquinoline-6-carboxylic acid
Database identifiers
- CAS
380846-91-3- PubChem CID
- 5347159
- DTXSID
DTXSID801159876
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 417
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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