Propyl mercaptan
PubChem CID: 7848
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| Compound Synonyms | 1-Propanethiol, Propane-1-thiol, Propanethiol, 107-03-9, PROPYL MERCAPTAN, n-Propylmercaptan, n-Propylthiol, n-Propyl mercaptan, 1-Mercaptopropane, 1-Propylmercaptan, Propylthiol, 1-Propyl mercaptan, Thiopropyl alcohol, n-Thiopropyl alcohol, 1-propylthiol, n-propanethiol, FEMA No. 3521, Mercaptan C3, Propanethiols, CCRIS 1246, 79869-58-2, HSDB 1037, EINECS 203-455-5, BRN 1696860, 4AB0N08V2H, CHEBI:8473, MFCD00004900, n-C3H7SH, PROPYL MERCAPTAN [FCC], PROPYL MERCAPTAN [FHFI], PROPYL MERCAPTAN [HSDB], DTXSID5026750, 4-01-00-01449 (Beilstein Handbook Reference), propylmercaptan, propan-1-thiol, 3-mercaptopropane, propanethiol, sodium salt, propanthiol, UNII-4AB0N08V2H, nPropylthiol, propane thiol, nPropylmercaptan, propyl thiol, Propane1thiol, 1Mercaptopropane, 1Propylmercaptan, 1-propanthiol, 1-Propanethoil, nPropyl mercaptan, 1-propane thiol, 1-propyl thiol, 1Propyl mercaptan, nThiopropyl alcohol, n-PrSH, 1-Propanethiol, 99%, 51285-52-0, Propyl mercaptan, >=97%, 3-Mercaptopropyl Silica Gel, DTXCID506750, CHEMBL1236818, FEMA 3521, DTXSID901054720, UYB80352, Propyl mercaptan, analytical standard, AKOS000121933, 1-Propanethiol, natural, >=98%, FG, M1979, NS00020137, P0488, Propanethiols [UN2402] [Flammable liquid], EN300-31221, C08390, A801560, Q161679, F8880-8482, 203-455-5 |
|---|---|
| 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 | CCCS |
| Heavy Atom Count | 4.0 |
| Classyfire Class | Thiols |
| Description | Isolated from onion (Allium cepa) and other Allium sspecies Also present in cooked chicken, beef, beer, American potato chips and durian (Durio zibethinus). 1-Propanethiol is found in many foods, some of which are fruits, wild leek, yellow wax bean, and animal foods. |
| Classyfire Subclass | Alkylthiols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 7.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propane-1-thiol |
| Prediction Hob | 1.0 |
| Class | Thiols |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 1.8 |
| Superclass | Organosulfur compounds |
| Subclass | Alkylthiols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C3H8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | SUVIGLJNEAMWEG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.662 |
| Rotatable Bond Count | 1.0 |
| State | Liquid |
| Logd | 1.538 |
| Synonyms | 1-Mercaptopropane, 1-Propanethoil, 1-Propyl mercaptan, 1-propylmercaptan, 1-Propylthiol, FEMA 3521, Mercaptan C3, n-C3H7SH, N-propyl mercaptan, N-propylmercaptan, N-propylthiol, N-thiopropyl alcohol, Propane-1-thiol, Propanethiol, Propanethiol, sodium salt, Propanethiols, Propanethiols [UN2402] [Flammable liquid], Propyl mercaptan, Propylthiol, SSP, Thiopropyl alcohol, 1-Propylmercaptan, N-Propyl mercaptan, N-Propylmercaptan, N-Propylthiol, N-Thiopropyl alcohol, N-C3H7SH, 1-propanethiol, propane-1-thiol, propanethiol |
| Substituent Name | Alkylthiol, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CS |
| Compound Name | Propyl mercaptan |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 76.0347 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 76.0347 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 76.16 |
| 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 | -1.3865167999999999 |
| Inchi | InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3 |
| Smiles | CCCS |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Alkylthiols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205 - 6. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all