Ethyl isopropyl sulphide
PubChem CID: 21228
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| Compound Synonyms | Ethyl isopropyl sulfide, 5145-99-3, Ethyl isopropyl sulphide, Propane, 2-(ethylthio)-, 2-ethylsulfanylpropane, Sulfide, ethyl isopropyl, 2-(Ethylthio)propane, 2-Methyl-3-thiapentane, Isopropyl ethyl sulfide, EINECS 225-917-5, DTXSID70199430, NSC 163314, NSC-163314, Ethylisopropyl sulfide, MFCD00039908, 2-ethylsulanylpropane, ethyl(isopropyl)sulfane, Isopropyl ethyl sulphide, C2H5S(iso-C3H7), 2-(Ethylsulfanyl)propane #, 9FM2V7QR4Z, SCHEMBL97112, DTXCID00121921, CHEBI:229116, NSC163314, DB-051965, E0225, NS00032279, D90463, InChI=1/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H, 225-917-5 |
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| Topological Polar Surface Area | 25.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Description | Ethyl isopropyl sulfide 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. Ethyl isopropyl sulfide can be found in ginger, which makes ethyl isopropyl sulfide a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 25.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-ethylsulfanylpropane |
| Prediction Hob | 1.0 |
| Class | Thioethers |
| Xlogp | 2.0 |
| Superclass | Organosulfur compounds |
| Subclass | Dialkylthioethers |
| Molecular Formula | C5H12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | NZUQQADVSXWVNW-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.922 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.621 |
| Synonyms | 2-Methyl-3-thiapentane, Ethyl isopropyl sulfide, Isopropyl ethyl sulfide, Isopropyl ethyl sulphide, Sulfide, ethyl isopropyl, Ethyl isopropyl sulphide |
| Compound Name | Ethyl isopropyl sulphide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 104.066 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 104.066 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 104.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.6393516 |
| Inchi | InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3 |
| Smiles | CCSC(C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Dialkylthioethers |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all