Propylene sulfide
PubChem CID: 14072
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| Compound Synonyms | Propylene sulfide, 2-Methylthiirane, 1072-43-1, Thiirane, methyl-, 1,2-Epithiopropane, Thiirane, 2-methyl-, Propene sulfide, Propylene sulphide, Propylene episulfide, 2-Methylthiacyclopropane, Methylthiirane, PROPANE, 1,2-EPITHIO-, CCRIS 804, NSC 36643, NSC 48100, EINECS 214-007-3, BRN 0383559, DTXSID90870835, 5-17-01-00025 (Beilstein Handbook Reference), Propane,2-epithio-, WLN: T3STJ B1, propylenesulfide, Propylene Sulfide (stabilized with Butyl Mercaptan), MFCD00005160, Methylethylene Sulfide, Propylene sulfide, >=96%, DTXCID00818521, NSC36643, NSC48100, NSC-36643, NSC-48100, AKOS028109960, CS-0181822, NS00042404, P0321, Propylene sulfide, purum, >=96.0% (GC), D91944, InChI=1/C3H6S/c1-3-2-4-3/h3H,2H2,1H, Propylene sulfide (stabiliZed with Butyl Mercaptan), 98%, 214-007-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 25.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Carane monoterpenoids |
| Deep Smiles | CCCS3 |
| Heavy Atom Count | 4.0 |
| Classyfire Class | Thiiranes |
| Description | 1,2-epithiopropane, also known as methylthiirane, is a member of the class of compounds known as thiiranes. Thiiranes are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom. 1,2-epithiopropane can be found in soft-necked garlic, which makes 1,2-epithiopropane a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CS1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 26.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylthiirane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H6S |
| Scaffold Graph Node Bond Level | C1CS1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MBNVSWHUJDDZRH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 0.0 |
| State | liquid |
| Synonyms | 2-Methylthiacyclopropane, 2-Methylthiirane, Episulphide deriv., MethylthIIrane, Propane, 1,2-epithio-, Propene sulfide, Propylene episulfide, Propylene sulfide, Propylene sulphide, Thiirane, 2-methyl-, ThIIrane, methyl-, 1,2-epithiopropane |
| Esol Class | Very soluble |
| Functional Groups | CC1CS1 |
| Compound Name | Propylene sulfide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 74.019 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 74.019 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 74.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.9801175999999999 |
| Inchi | InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3 |
| Smiles | CC1CS1 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all