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Basic information
- Standard SMILES
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](C)N1C(=S)SC- InChIKey
XTIPJCGSGROBRN-ZANVPECISA-N- Molecular formula
- C16H18N2O2S2
- Average molar mass
- 334.5 g/mol
Names & identifiers
- Preferred name
- Methyl (1S,3S)-1-methyl-2-[(methylthio)thiocarbonyl]-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate
- IUPAC
- methyl (1S,3S)-1-methyl-2-methylsulfanylcarbothioyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
Names & synonyms
XTIPJCGSGROBRN-ZANVPECISA-NMethyl (1S,3S)-1-methyl-2-[(methylthio)thiocarbonyl]-1,2,3,4-tetrahydro-beta-carboline-3-carboxylate
Database identifiers
- PubChem CID
- 13562002
Properties
Computed structural propertiesFilling in
- XLogP
- 3.3
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 459
Related reactions
1 records
Compound notes
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