3-Methylthiohexanal
PubChem CID: 3015979
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| Compound Synonyms | 3-(Methylthio)hexanal, 38433-74-8, 3-Methylthiohexanal, 3-methylsulfanylhexanal, Hexanal, 3-(methylthio)-, EINECS 253-929-0, 1U9V3213BJ, FEMA NO. 3877, 3-(METHYLSULFANYL)HEXANAL, DTXSID80865912, 3-METHYLTHIOHEXANAL [FHFI], (+/-)-3-METHYLTHIOHEXANAL, 3-METHYLTHIOHEXANAL, (+/-)-, 3-Methylthio hexanal, UNII-1U9V3213BJ, 3-methylsulanylhexanal, 3-Methylthiohexaldehyde, Hexanal, 3-(methylthio), SCHEMBL440493, FEMA 3877, DTXCID60814266, CHEBI:173390, MFCD08457878, AKOS006228517, NS00056694, A10718, Q27252899, 253-929-0 |
|---|---|
| Topological Polar Surface Area | 42.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Flavouring ingredient |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 73.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylsulfanylhexanal |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C7H14OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIVJHDGDCOQORO-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -2.078 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.903 |
| Synonyms | 3-(Methylthio)hexanal, FEMA 3877 |
| Compound Name | 3-Methylthiohexanal |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4436809999999998 |
| Inchi | InChI=1S/C7H14OS/c1-3-4-7(9-2)5-6-8/h6-7H,3-5H2,1-2H3 |
| Smiles | CCCC(CC=O)SC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Prunus Persica (Plant) Rel Props:Source_db:cmaup_ingredients