2-Heptanethiol
PubChem CID: 522071
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| Compound Synonyms | 2-heptanethiol, heptane-2-thiol, 628-00-2, (+-)-2-Heptanethiol, 2-Heptylthiol, Heptan-2-thiol, LD4W307RIH, 2-HEPTANETHIOL [FHFI], FEMA NO. 4128, (+/-)-2-HEPTANETHIOL, DTXSID90978461, 2-HEPTANETHIOL, (+/-)-, UNII-LD4W307RIH, 2-heptanthiol, 2-heptane thiol, SCHEMBL276344, CHEBI:169377, DTXCID801405776, AKOS006291302, NS00120917, EN300-1288067, Q27282921, 613-083-9 |
|---|---|
| Topological Polar Surface Area | 1.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 8.0 |
| Description | It is used as a food additive . 2-Heptanethiol is found in green bell pepper. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 43.7 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | heptane-2-thiol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C7H16S |
| Prediction Swissadme | 0.0 |
| Inchi Key | DAZNOIJJVKASGS-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.692 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.681 |
| Synonyms | 2-Heptylthiol |
| Compound Name | 2-Heptanethiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 132.097 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 132.097 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 132.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4624863999999995 |
| Inchi | InChI=1S/C7H16S/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3 |
| Smiles | CCCCCC(C)S |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients