Allyl Mercaptan
PubChem CID: 13367
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| Compound Synonyms | ALLYL MERCAPTAN, 2-Propene-1-thiol, 870-23-5, prop-2-ene-1-thiol, Allylthiol, Allylmercaptan, Allyl sulfhydrate, FEMA No. 2035, allyl thioalcohol, 3-Mercaptopropene, UNII-1X587IBY09, 2-Propenyl mercaptan, 2-Propenyl-1-thiol, 1X587IBY09, NSC 6744, NSC-6744, CH2=CHCH2SH, EINECS 212-792-7, 1-PROPENE-3-THIOL, Allyl Mercaptan (>75%), AI3-23286, ALLYL MERCAPTAN [FHFI], DTXSID2061226, CHEBI:89888, FEMA 2035, ULIKDJVNUXNQHS-UHFFFAOYSA-, NSC6744, MFCD00004894, 1-Propene-3-thiol, 2-Propen-1-thio, Allylthiol, NSC 6744, allyl thiol, 2Propene1thiol, Prop2ene1thiol, Allyl mercaptan, >=70%, Allyl mercaptan, >=90%, CHEMBL3222024, DTXCID5048558, AKOS000120943, DB-003583, A0777, NS00022848, 2-Propene-1-thiol, technical, ~60% (GC), D88323, A841917, Q25104273 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 1.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | SCC=C |
| Heavy Atom Count | 4.0 |
| Classyfire Class | Allyl sulfur compounds |
| Description | Component of onion flavour (Allium cepa) and other Allium subspecies Flavouring ingredient. Potential nutriceutical. 2-Propene-1-thiol is found in many foods, some of which are onion-family vegetables, soft-necked garlic, garden onion, and chives. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 17.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-ene-1-thiol |
| Prediction Hob | 1.0 |
| 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 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULIKDJVNUXNQHS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Rotatable Bond Count | 1.0 |
| Synonyms | 2-propenyl mercaptan, 2-Propenyl-1-thiol, 3-Mercaptopropene, Allyl mercaptan, Allyl sulfhydrate, Allyl thioalcohol, Allylthiol, CH2=CHCH2SH, FEMA 2035, 2-Propenyl mercaptan, allyl-mercaptan, allylthiol |
| Substituent Name | Alkylthiol, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CS |
| Compound Name | Allyl Mercaptan |
| Kingdom | Organic compounds |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.9645175999999998 |
| Inchi | InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2 |
| Smiles | C=CCS |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Allyl sulfur compounds |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Reference:ISBN:9788172362140 - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Source_db:fooddb_chem_all