S-Methyl hexanethioate
PubChem CID: 75515
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| Compound Synonyms | S-Methyl hexanethioate, S-Methyl thiohexanoate, 2432-77-1, Methanethiol caproate, Hexanethioic acid, S-methyl ester, UNII-MC7G128ACI, MC7G128ACI, EINECS 219-410-8, DTXSID1062417, FEMA NO. 3862, S-METHYL HEXANETHIOATE [FHFI], 1-(METHYLSULFANYL)HEXAN-1-ONE, S-methyl thiocaproate, S-Methyl hexanethioate #, SCHEMBL3506754, DTXCID6037061, methyl thiohexanoate, AldrichCPR, FEMA 3862, CHEBI:173386, AKOS006277831, FM35693, AS-86439, DB-221832, NS00021918, Q27283845, 219-410-8, QRL |
|---|---|
| Topological Polar Surface Area | 42.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Present in durian fruit (Durio zibethinus), fish oil, beer and hop oil. Flavouring ingredient. S-Methyl hexanethioate is found in many foods, some of which are fruits, alcoholic beverages, cereals and cereal products, and fishes. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 81.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | S-methyl hexanethioate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C7H14OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKGAHYLJHAOPKQ-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.824 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.865 |
| Synonyms | FEMA 3862, Hexanethioic acid, s-methyl ester, Methanethiol caproate, S-Methyl hexanethioate |
| Compound Name | S-Methyl hexanethioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.077 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.077 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 146.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.035881 |
| Inchi | InChI=1S/C7H14OS/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3 |
| Smiles | CCCCCC(=O)SC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Humulus Lupulus (Plant) Rel Props:Source_db:cmaup_ingredients