2-Propanethiol
PubChem CID: 6364
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| Compound Synonyms | 2-Propanethiol, Propane-2-thiol, ISOPROPYL MERCAPTAN, 75-33-2, Isopropanethiol, Isopropylthiol, 2-Mercaptopropane, 2-Propylmercaptan, 1-Methylethanethiol, Isopropylmercaptan, 2-Propylthiol, Propanethiol-(2), iso-C3H7SH, HSDB 625, 2mercaptopropane, UNII-E52LR62ETC, EINECS 200-861-4, E52LR62ETC, NSC 87537, CHEBI:8474, DTXSID1025481, AI3-22988, NSC-87537, DTXCID105481, FEMA NO. 3897, EC 200-861-4, ISOPROPYL MERCAPTAN [HSDB], propan-2-thiol, MFCD00004863, 2propanethiol, i-propylthiol, isopropyl thiol, isopropane thiol, 2Propylmercaptan, 2-propanthiol, 2-propane thiol, 1Methylethanethiol, iPrSH, 2 -propylmercaptan, UN2402, 2-PROPYL MERCAPTAN, 2-Propanethiol, >=97%, 2-Propanethiol, >=98%, CHEMBL1897156, 2-Propanethiol, analytical standard, NSC87537, Tox21_201170, 2-Propanethiol, >=97.0% (GC), AKOS000121903, CAS-75-33-2, NCGC00091817-01, NCGC00091817-02, NCGC00258722-01, BP-21263, DB-003328, NS00009826, P0489, EN300-29731, C08391, Q209470, F0001-1899 |
|---|---|
| Topological Polar Surface Area | 1.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 4.0 |
| Description | Food additive listed on the EAFUS Food Additive Database (Jan. 2001). 2-Propanethiol is found in potato. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 10.8 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275, Q16236, P10145 |
| Iupac Name | propane-2-thiol |
| Prediction Hob | 1.0 |
| Class | Thiols |
| Xlogp | 1.3 |
| Superclass | Organosulfur compounds |
| Subclass | Alkylthiols |
| Molecular Formula | C3H8S |
| Prediction Swissadme | 0.0 |
| Inchi Key | KJRCEJOSASVSRA-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.26 |
| Rotatable Bond Count | 0.0 |
| State | Liquid |
| Logd | 1.32 |
| Synonyms | 1-Methylethanethiol, 2-Mercaptopropane, 2-Propylmercaptan, 2-Propylthiol, iso-C3H7SH, Isopropanethiol, Isopropyl mercaptan, Isopropylmercaptan, Isopropylthiol, Propane-2-thiol, Propanethiol-(2), 2-Propanethiol |
| Substituent Name | Alkylthiol, Hydrocarbon derivative, Aliphatic acyclic compound |
| Compound Name | 2-Propanethiol |
| 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 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Esol | -1.1375168 |
| Inchi | InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3 |
| Smiles | CC(C)S |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alkylthiols |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ampeloprasum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Phaseolus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Solanum Tuberosum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all