1-Propene-1-thiol
PubChem CID: 5366351
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| Compound Synonyms | 1-Propene-1-thiol, 1-propenethiol, 1-Propenylthiol, (E)-prop-1-ene-1-thiol, prop-1-ene-1-thiol, propene-1-thiol, thiopropanal, 925-89-3, Thiopropionaldehyde, (1E)-1-Propene-1-thiol, 1-Mercapto-1-propene, 1-mercaptopropene, CHEBI:59723, Q27126870 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 1.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | C/C=C/S |
| Heavy Atom Count | 4.0 |
| Classyfire Class | Thiols |
| Description | Volatile flavour-component of Allium subspecies 1-Propene-1-thiol is found in onion-family vegetables. |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 22.5 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-prop-1-ene-1-thiol |
| Class | Thiols |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.2 |
| Superclass | Organosulfur compounds |
| Subclass | Alkylthiols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H6S |
| Inchi Key | RIZGKEIRSQLIBK-NSCUHMNNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (1E)-1-Propene-1-thiol, 1-Mercapto-1-propene, 1-propenethiol, 1-Propenylthiol, Ethyl magnesium bromide, Propanethial, Thiopropanal, Thiopropionaldehyde, 1-mercapto-1-Propene, 1-Propenethiol, prop-1-ene-1-thiol |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/S |
| Compound Name | 1-Propene-1-thiol |
| Kingdom | Organic compounds |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C3H6S/c1-2-3-4/h2-4H,1H3/b3-2+ |
| Smiles | C/C=C/S |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkylthiols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:ISBN:9780896038776