3-(Methylthio)-2-butanone
PubChem CID: 103788
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| Compound Synonyms | 3-Methylthio-2-butanone, 53475-15-3, 3-(Methylthio)-2-butanone, 3-methylsulfanylbutan-2-one, 2-Butanone, 3-(methylthio)-, DL-3-(Methylthio)butanone, EINECS 258-576-6, 9B48E0787W, dextro,laevo-3-(methyl thio) butanone, 3-(methylthio)butan-2-one, 3-(METHYLTHIO)BUTANONE, 3-(methylsulfanyl)butan-2-one, dl-3-(Methylthio)-2-butanone, FEMA NO. 4181, DTXSID80866343, 3-(METHYLTHIO)-2-BUTANONE [FHFI], (+/-)-3-(METHYLTHIO)-2-BUTANONE, 3-(METHYLTHIO)-2-BUTANONE, (+/-)-, 3-Methylmercapto-2-butanone, UNII-9B48E0787W, 3-methylsulanylbutan-2-one, 3-(Methylsulfanyl)-2-butanone, SCHEMBL2180984, HFVLNCDRAMUMCC-UHFFFAOYSA-, DTXCID10814635, CHEBI:173460, 3-(Methylsulfanyl)-2-butanone #, MFCD00008761, AKOS009157612, 99315-41-0, CS-0453432, M1113, NS00059067, D91444, Q27272297, InChI=1/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3, 258-576-6 |
|---|---|
| Topological Polar Surface Area | 42.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 7.0 |
| Description | It is used as a food additive |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 70.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylsulfanylbutan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C5H10OS |
| Prediction Swissadme | 0.0 |
| Inchi Key | HFVLNCDRAMUMCC-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -0.349 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.427 |
| Synonyms | 2-Butanone, 3-(methylthio)-, 3-(Methylsulfanyl)-2-butanone, 3-(Methylthio)-2-butanone, dl-3-(Methylthio)-2-butanone |
| Compound Name | 3-(Methylthio)-2-butanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 118.045 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 118.045 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 118.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.0897462 |
| Inchi | InChI=1S/C5H10OS/c1-4(6)5(2)7-3/h5H,1-3H3 |
| Smiles | CC(C(=O)C)SC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Assafoetida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients