Methyl propyl sulphide
PubChem CID: 19754
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| Compound Synonyms | Methyl propyl sulfide, 3877-15-4, Propane, 1-(methylthio)-, 2-Thiapentane, Methyl propyl sulphide, 1-methylsulfanylpropane, Sulfide, methyl propyl, 1-(Methylthio)propane, METHYL N-PROPYL SULFIDE, NXA8RQ27B3, propyl methyl sulfide, 1-(Methylthio)-propane, EINECS 223-403-5, DTXSID9073969, FEMA NO. 4889, UNII-NXA8RQ27B3, N-PROPYLMETHYLSULFIDE, MFCD00015219, methyl(propyl)sulfane, 1-(Methylsulfanyl)propane, n-C3H7SCH3, 1-(Methylsulfanyl)propane #, DTXCID6039556, CHEBI:88383, AKOS015897459, M2285, NS00022135, D91585, A824275, Q27160229, 223-403-5 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 25.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | CCCSC |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Thioethers |
| Description | 1-(methylthio)-propane is a member of the class of compounds known as dialkylthioethers. Dialkylthioethers are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. 1-(methylthio)-propane is an alliaceous, creamy, and green tasting compound found in kohlrabi, which makes 1-(methylthio)-propane a potential biomarker for the consumption of this food product. 1-(methylthio)-propane can be found primarily in feces and saliva. |
| Classyfire Subclass | Dialkylthioethers |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 13.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methylsulfanylpropane |
| Prediction Hob | 1.0 |
| Class | Thioethers |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.8 |
| Superclass | Organosulfur compounds |
| Subclass | Dialkylthioethers |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H10S |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOASGOXWEHUTKZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 2.0 |
| State | liquid |
| Synonyms | 1-(Methylsulfanyl)propane, 1-(Methylthio)propane, 9CI, 1-methylsulfanyl-propane, 2-Thiapentane, Methyl propyl sulfide, Methyl propyl sulfide, 8CI, Methyl propyl sulphide, n-C3H7SCH3, Propane, 1-(methylthio)-, Sulfide, methyl propyl, methyl propyl sulfide, methyl propyl sulphide |
| Esol Class | Very soluble |
| Functional Groups | CSC |
| Compound Name | Methyl propyl sulphide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 90.0503 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 90.0503 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 90.19 |
| 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 | -1.3822842 |
| Inchi | InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3 |
| Smiles | CCCSC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dialkylthioethers |
| Np Classifier Superclass | Fatty acyls |
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FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 10. Outgoing r'ship
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FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 14. Outgoing r'ship
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FOUND_INto/from Paederia Foetida (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090106 - 16. Outgoing r'ship
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