3-Thiophenecarboxaldehyde
PubChem CID: 68135
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| Compound Synonyms | 3-Thiophenecarboxaldehyde, Thiophene-3-carbaldehyde, 498-62-4, 3-Formylthiophene, Thiophene-3-carboxaldehyde, 3-Thiophenaldehyde, Thiophene-3-aldehyde, 3-Thienophenecarboxyaldehyde, 3-Thiophenecarbaldehyde, 3-thiophene carboxaldehyde, 3-formyl-thiophene, CHEBI:87611, thiophen-3-carboxaldehyde, 3-thiophene carboxyaldehyde, MFCD00005466, EINECS 207-865-5, 3-Carboxaldehyde-thiophene, NSC 172858, CHEMBL72211, DTXSID2060098, 3-thiophenealdehyde, 3-thienaldehyde, 3-Thiophene aldehyde, thiophene-3carbaldehyde, 3-thiopene carbaldehyde, thiophen-3-carbaldehyde, 3-thiophencarboxaldehyde, 3-thiophenecarboaldehyde, 3-thiophenecarboxaldhyde, thiophene 3-carbaldehyde, thiophene-3 carbaldehyde, 3-Thiophene carbaldehyde, thiophene-3-carboaldehyde, Thiophene-3-carbaldehydec, 3-thiophene-carboxaldehyde, 3-Thiophenecarbaldehyde #, thiophene 3-carboxaldehyde, Thiophen-3-carboxyaldehyde, SCHEMBL35993, BIDD:GT0114, 3-Thiophenecarboxaldehyde, 98%, DTXCID1040742, BCP31027, BBL012656, BDBM50217035, NSC172858, STL163653, AKOS000119416, AC-4906, CS-W001968, FT11818, NSC-172858, PB14065, PS-5324, BP-10635, SY001129, DB-006525, A7418, NS00031976, T0864, EN300-18316, Q27159774, Z57887873, F2190-0596, 3-Formylthiophene pound>>3-Thenaldehyde pound>>Thiophene-3-carbaldehyde, 207-865-5 |
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| Topological Polar Surface Area | 45.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | Thiophen-3-carboxyaldehyde is a member of the class of compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. Thiophen-3-carboxyaldehyde is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Thiophen-3-carboxyaldehyde can be found in kohlrabi, which makes thiophen-3-carboxyaldehyde a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P09217 |
| Iupac Name | thiophene-3-carbaldehyde |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | 1.0 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C5H4OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | RBIGKSZIQCTIJF-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -1.219 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.983 |
| Synonyms | 3-Thiophenecarboxaldehyde |
| Compound Name | 3-Thiophenecarboxaldehyde |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 111.998 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 111.998 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 112.15 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Esol | -1.6342200285714283 |
| Inchi | InChI=1S/C5H4OS/c6-3-5-1-2-7-4-5/h1-4H |
| Smiles | C1=CSC=C1C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Aryl-aldehydes |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all