1-Methyldithio-2-propanone
PubChem CID: 22952976
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| Compound Synonyms | 1-Methyldithio-2-propanone, Acetonylmethyl perdisulfide, 122861-78-3, 2-Propanone, 1-(methyldithio)-, 1-(Methyldithio)-2-propanone, UNII-513B7U71D6, 1-(methyldisulfanyl)propan-2-one, J3.151.976D, 513B7U71D6, 2-Propanone, 1-(methyldithio)- (9CI), FEMA NO. 4696, DTXSID501020135, 1-(METHYLDISULFANYL)ACETONE, METHYL 2-OXOPROPYL DISULFIDE, 1-METHYLDISULFANYLPROPAN-2-ONE, SCHEMBL5134497, DTXCID701477976, DB-270820, NS00126872, Q27260852 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CSSCC=O)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 62.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(methyldisulfanyl)propan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8OS2 |
| Inchi Key | YEJCGTMYOCNYLT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 1-methyldithio-2-propanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, CSSC |
| Compound Name | 1-Methyldithio-2-propanone |
| Exact Mass | 136.002 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.002 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 136.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H8OS2/c1-4(5)3-7-6-2/h3H2,1-2H3 |
| Smiles | CC(=O)CSSC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Sesamum Indicum (Plant) Rel Props:Reference:ISBN:9788172363093