1H-Indole-3-carboxaldehyde, 2-mercapto-
PubChem CID: 10910114
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| Compound Synonyms | 183946-30-7, 2-sulfanyl-1H-indole-3-carbaldehyde, 2-Mercapto-1H-indole-3-carbaldehyde, 1H-Indole-3-carboxaldehyde, 2-mercapto-, DTXSID90448013, MFCD12131118, 2-Mercapto-1H-indole-3-carboxaldehyde, 2-mercaptoindole-3-carbaldehyde, SCHEMBL16431539, DTXCID60398834, AKOS022708698, CS-10393, CS-0359279 |
|---|---|
| Topological Polar Surface Area | 33.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Description | Alkaloid from Chinese cabbage (Brassica campestris sspecies pekinensis) inoculated with Pseudomonas cichorii. Brassicanal A is found in many foods, some of which are chinese cabbage, brassicas, cauliflower, and radish. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 185.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-sulfanyl-1H-indole-3-carbaldehyde |
| Nih Violation | True |
| Class | Indoles and derivatives |
| Xlogp | 2.0 |
| Superclass | Organoheterocyclic compounds |
| Is Pains | False |
| Subclass | Indoles |
| Molecular Formula | C9H7NOS |
| Inchi Key | ITVZJCAUYSGPDZ-UHFFFAOYSA-N |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | 3-Formyl-2-(methylthio)indole, Brassicanal A, 2-Sulphanyl-1H-indole-3-carbaldehyde |
| Compound Name | 1H-Indole-3-carboxaldehyde, 2-mercapto- |
| Kingdom | Organic compounds |
| Exact Mass | 177.025 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 177.025 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 177.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Inchi | InChI=1S/C9H7NOS/c11-5-7-6-3-1-2-4-8(6)10-9(7)12/h1-5,10,12H |
| Smiles | C1=CC=C2C(=C1)C(=C(N2)S)C=O |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Indoles |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:fooddb_chem_all