Methyl methanethiosulfinate
PubChem CID: 95200
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| Compound Synonyms | (methanesulfinylsulfanyl)methane, 13882-12-7, S-Methyl methanesulfinothioate, Methyl methanethiosulfinate, Dimethyl thiosulfinate, S-Methyl methanethiosulfinate, Methyl methane thiosulphinate, methylsulfinylsulfanylmethane, S-Methyl thiomethanesulfinate, Methanesulfinothioic acid, S-methyl ester, Dimethyldisulfide, S-oxide, BRN 1738960, S-methylmethane thiosulfinate, CHEMBL403038, DTXSID601310808, 4-04-00-00004 (Beilstein Handbook Reference), NSC 23129, Methanesulfinic acid, thio-, S-methyl ester (6CI,7CI,8CI), C2H6OS2, Me-SS(O)-Me, methylsulinylsulanylmethane, methyl methane thiosulfinate, methylsulfinylsulfanyl-methane, S-methyl methane thiosulfinate, SCHEMBL862565, CHEBI:184354, RRGUMJYEQDVBFP-UHFFFAOYSA-N, DTXCID301740646, NSC23129, BDBM50540965, MFCD01754729, NSC-23129, AKOS006278759, SY359048, Methanesulfinic acid, thio-, S-methyl ester, NS00093836, EN300-213506, 818-549-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CSS=O)C |
| Heavy Atom Count | 5.0 |
| Classyfire Class | Thiosulfinic acid esters |
| Description | Constituent of Allium subspecies S-Methyl methanesulfinothioate is found in garden onion and onion-family vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 42.9 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P05804, P08236 |
| Iupac Name | methylsulfinylsulfanylmethane |
| Prediction Hob | 1.0 |
| Class | Thiosulfinic acid esters |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Target Id | NPT1600 |
| Xlogp | -0.1 |
| Superclass | Organic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C2H6OS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRGUMJYEQDVBFP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.097 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.144 |
| Synonyms | Dimethyl thiosulfinate, Dimethyldisulfide, s-oxide, Methanesulfinic acid, thio-, S-methyl ester (6CI,7CI,8CI), Methanesulfinothioic acid, s-methyl ester, Methyl methane thiosulphinate, Methyl methanethiosulfinate, S-Methyl methanesulfinothioate, S-methyl methanethiosulfinate, S-methyl thiomethanesulfinate, S-Methyl methanesulfinothioic acid, S-Methyl methanesulphinothioate, S-Methyl methanesulphinothioic acid, S-Methylmethane thiosulfinate, S-Methylmethane thiosulfinic acid, S-Methylmethane thiosulphinate, S-Methylmethane thiosulphinic acid, Dimethyldisulfide, S-oxide, Methanesulfinic acid, thio-, S-methyl ester (6ci,7ci,8ci), Methanesulfinothioic acid, S-methyl ester, S-Methyl methanethiosulfinate, S-Methyl thiomethanesulfinate, Methyl methanethiosulfinate, (+-)-isomer, Methyl methane thiosulfinate, Methyl methanethiosulfinate, (R)-isomer, Methyl methanethiosulfinate, (S)-isomer, (Methanesulphinylsulphanyl)methane, s-methyl methanethiosulfinate |
| Esol Class | Very soluble |
| Functional Groups | CSS(C)=O |
| Compound Name | Methyl methanethiosulfinate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 109.986 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 109.986 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 110.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -0.41315860000000004 |
| Inchi | InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3 |
| Smiles | CSS(=O)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Thiosulfinic acid esters |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Cepa (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Sativum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Allium Schoenoprasum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11388483 - 4. Outgoing r'ship
FOUND_INto/from Allium Tuberosum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11388483