Methional
PubChem CID: 18635
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| Compound Synonyms | 3-(Methylthio)propionaldehyde, Methional, 3268-49-3, 3-(METHYLTHIO)PROPANAL, Propanal, 3-(methylthio)-, 3-methylsulfanylpropanal, 4-Thiapentanal, 3-(Methylsulfanyl)propanal, 3-methylthiopropanal, 3-(Methylmercapto)propionaldehyde, Propionaldehyde, 3-(methylthio)-, 3-Methylmercaptopropyl aldehyde, Methylmercaptopropionic aldehyde, Methional (natural), beta-(Methylthio)propionaldehyde, 3-Methylthiopropional, methylmercaptopropionaldehyde, beta-(Methylmercapto)propionaldehyde, 3-methylthiopropionaldehyde, NSC 15874, FEMA No. 2747, 3-methylsulfanyl-propanal, 3-methylthio-propionaldehyde, EINECS 221-882-5, 0AAO8V0F1R, UN2785, .beta.-(Methylmercapto)propionaldehyde, 3-[Methylthio]propionaldehyde, BRN 1739289, CCRIS 8434, 3-methylmercapto-propionaldehyde, 3-Methyl-thiopropanal, DTXSID9027528, CHEBI:49017, AI3-36656, 3-(Methythio)-propanal, 3-(methylthio)-propanal, NSC-15874, 3-(methylthio)-propionaldehyde, DTXCID507528, 3-methylsulfanyl-propionaldehyde, HSDB 8499, EC 221-882-5, .beta.-(Methylthio)propionaldehyde, 3-METHYLTHIOPROPIONALDEHYDE [FCC], 3-(METHYLTHIO) PROPIONALDEHYDE [FHFI], C4H8OS, CAS-3268-49-3, UNII-0AAO8V0F1R, 4Thiapentanal, Thia4pentanal, Methylmercaptoaldehyde, MFCD00007022, THIAPENTANAL, 3(Methylthio)propanal, 4-Thiapentanal [UN2785] [Poison], 3-(Methylthiol)propanal, 3-methylthio-1-propanal, Propanal, 3(methylthio), 3-(Methylthio)-1-propanal, 3-(methythio)propionaldehyde, 3-(methylthio)propan-1-one, Methional, >=97%, FG, SCHEMBL40685, 3Methylmercaptopropyl aldehyde, 3-(Methylsulfanyl)propanal #, beta(Methylthio)propionaldehyde, 3-(methylthio) propionaldehyde, 3-methylsulphanylpropionaldehyde, Propionaldehyde, 3(methylthio), CHEMBL333298, 3(Methylmercapto)propionaldehyde, Methional, natural, 98%, FG, beta -(methylthio)propionaldehyde, FEMA 2747, beta-(Methylthio) propionaldehyde, beta(Methylmercapto)propionaldehyde, beta(Methylthio)propionic aldehyde, NSC15874, 3-(Methylthio)propanal (Methional), 3-(Methylthio)propionaldehyde, 8CI, METHYL MERCAPTOPROPIONALDEHYDE, Tox21_201978, Tox21_303157, beta -(methylmercapto)propionaldehyde, beta-(Methylmercapto) propionaldehyde, AKOS000119355, FM35573, UN 2785, 4-Thiapentanal [UN2785] [Poison], NCGC00091800-01, NCGC00091800-02, NCGC00257223-01, NCGC00259527-01, 3-(methylthio)propionaldehyde (methional), MS-20669, BETA-(METHYLTHIO)PROPIONIC ALDEHYDE, DB-003340, M0951, NS00006695, EN300-20267, A10691, Q2191936, 3-(Methylmercapto)propionaldehyde, 3-(Methylthio)propanal, 3-(Methylthio)propionaldehyde, analytical reference material, 221-882-5, 3-(Methylthio)-propanal, 3-Methylsulfanylpropionaldehyde, 3-Methylthio-1-propanal, 3-(Methylthio)propionaldehyde, ss-(Methylthio)propionic aldehyde |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 42.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | CSCCC=O |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | 3-(Methylthio)propanal is a flavouring ingredient. It is found in many foods, some of which are cucumber, jujube, mugwort, and chicory leaves. |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 36.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00959, Q9NUW8, P10828, P10275, P04792 |
| Iupac Name | 3-methylsulfanylpropanal |
| Prediction Hob | 1.0 |
| Class | Carbonyl compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Target Id | NPT50 |
| Xlogp | 0.3 |
| Superclass | Organooxygen compounds |
| Subclass | Aldehydes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLUWOWRTHNNBBU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -0.686 |
| Rotatable Bond Count | 3.0 |
| Logd | 0.78 |
| Synonyms | &beta, -(methylmercapto)propionaldehyde, &beta, -(methylthio)propionaldehyde, 3-(Methylmercapto)propionaldehyde, 3-(Methylsulfanyl)propanal, 3-(methylthio)-1-propanal, 3-(methylthio)-Propanal, 3-(methylthio)-Propionaldehyde, 3-(Methylthio)propanal (Methional), 3-(Methylthio)propionaldehyde, 3-(methylthio)propionaldehyde (methional), 3-(Methylthio)propionaldehyde, 8CI, 3-(methylthiol)propanal, 3-(methythio)-propanal, 3-[Methylthio]propionaldehyde, 3-methylmercapto-propionaldehyde, 3-Methylmercaptopropyl aldehyde, 3-methylsulfanyl-propanal, 3-methylsulfanyl-propionaldehyde, 3-methylthio-propionaldehyde, 3-methylthiopropanal, 3-Methylthiopropional, 4-Thiapentanal, 4-Thiapentanal [UN2785] [Poison], b-(Methylmercapto)propionaldehyde, b-(methylthio)Propionaldehyde, beta -(Methylmercapto)propionaldehyde, beta -(methylthio)Propionaldehyde, Beta-(methylmercapto)propionaldehyde, Beta-(methylthio)propionaldehyde, C4H8OS, FEMA 2747, Methional, Methylmercaptoaldehyde, Methylmercaptopropionaldehyde, Methylmercaptopropionic aldehyde, MMP, Propanal, 3-(methylthio)-, Propionaldehyde, 3-(methylthio)-, β-(methylmercapto)propionaldehyde, β-(methylthio)propionaldehyde, 3-Methylsulfanylpropanal, beta-(Methylmercapto)propionaldehyde, beta-(Methylthio)propionaldehyde, 3-Methylsulphanylpropanal, Β-(methylmercapto)propionaldehyde, b-(Methylthio)propionaldehyde, Β-(methylthio)propionaldehyde, 3-(methylthio)-1-Propanal, 3-(methylthio)Propanal (methional), 3-(methylthio)Propionaldehyde (methional), 3-(methylthio)Propionaldehyde, 8ci, 3-(Methylthiol)propanal, 3-(methythio)-Propanal, 3-methylmercapto-Propionaldehyde, 3-Methylsulfanyl-propanal, 3-Methylsulfanyl-propionaldehyde, 3-methylthio-Propionaldehyde, 3-Methylthiopropanal, 3-[methylthio]Propionaldehyde, beta -(methylmercapto)Propionaldehyde, 3-(Methylthio)propanal, 2-butanone, 3-(methy1thio)propanal, 3-(methylthio)propanal, 3-methylthio propionaldehyde, 3-methylthiopropanal, methional |
| Substituent Name | Alpha-hydrogen aldehyde, Dialkylthioether, Sulfenyl compound, Thioether, Hydrocarbon derivative, Organosulfur compound, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC=O, CSC |
| Compound Name | Methional |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 104.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 104.03 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 104.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.48317879999999996 |
| Inchi | InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3 |
| Smiles | CSCCC=O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alpha-hydrogen aldehydes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Conyzoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698184 - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604 - 7. Outgoing r'ship
FOUND_INto/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1995.9700533 - 8. Outgoing r'ship
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