Methyl methanethiosulfonate
PubChem CID: 18064
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| Compound Synonyms | 2949-92-0, S-Methyl methanethiosulfonate, Methyl methanethiolsulfonate, Methyl methanethiosulfonate, S-Methyl methanesulfonothioate, Methanesulfonothioic acid, S-methyl ester, s-methyl methanethiolsulfonate, methylsulfonylsulfanylmethane, S-Methyl methanethiosulphonate, Methyl methanesulfonothioate, Methanethiosulfonic Acid S-Methyl Ester, (METHANESULFONYLSULFANYL)METHANE, dimethyl thiosulfonate, S-Methyl thiomethanesulfonate, CCRIS 7217, methylmethanethiosulfonate, EINECS 220-970-0, NSC 21545, BRN 1446059, METHANESULFONIC ACID, THIO-, S-METHYL ESTER, CHEBI:74357, UNII-0906Z2356U, METHYL METHANETHIO-SULFONATE, methyl methanethiolsulfate, NSC-21545, s-methyl methylthiosulfonate, Methanethiosulfonic acid, S-methyl ester, 0906Z2356U, DTXSID8062739, 4-04-00-00031 (Beilstein Handbook Reference), NSC21545, METHYL METHANETHIOSULFONATE, S-, METHYL METHANETHIOSULPHONATE, S-, MFCD00007565, s-methylmethanethiosulfonate, MeSSO2Me, methyl methanethiosulphonate, SMethyl methanethiosulfonate, SMethyl thiomethanesulfonate, methyl methanethiol sulfonate, methyl methanethiol-sulfonate, SMethyl methanesulfonothioate, SMethyl methanethiosulphonate, methylsulfonylsulfanyl-methane, s-methyl methanethionsulfonate, SCHEMBL136797, Methyl methanethiosulfonic acid, Methyl methanethiolsulfonic acid, Methyl methanethiosulphonic acid, CHEMBL1236925, DTXCID3038012, Methyl methanethiolsulphonic acid, S-Methyl methanethiosulfonic acid, S-Methyl methanethiosulphonic acid, S-Methyl methanethiosulfonate, 97%, BBL104000, STL557811, AKOS006221195, CS-W004461, Methanesulfonothioic acid, Smethyl ester, Methanesulfonic acid, thio, Smethyl ester, MS-20744, PD195134, A5499, M1382, NS00022002, EN300-132006, H10854, S-Methyl methanethiosulfonate, analytical standard, Q27144634, S-Methyl methanethiosulfonate, purum, >=98.0% (GC), Methyl methanethiolsulfonate, S-Methyl methanethiolsulfonate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 67.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CSS=O)=O)C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Sulfonyls |
| Description | Isolated from cauliflower (Brassica oleracea variety botrytis). Detected in the aroma of caucas (Allium victorialis). Antimutagenic agent. Methyl methanethiosulfonate is found in onion-family vegetables and brassicas. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 106.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methylsulfonylsulfanylmethane |
| Class | Sulfonyls |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 0.0 |
| Superclass | Organosulfur compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C2H6O2S2 |
| Inchi Key | XYONNSVDNIRXKZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | Dimethyl thiosulfonate, Methanesulfonic acid, thio-, s-methyl ester, Methanesulfonothioic acid, s-methyl ester, Methanethiosulfonic acid, s-methyl ester, Methyl methanesulfonothioate, Methyl methanethio-sulfonate, Methyl methanethiolsulfonate, Methyl methanethiolsulfonic acid, Methyl methanethiolsulphonate, Methyl methanethiolsulphonic acid, Methyl methanethiosulfonate, Methylmethanethiosulfonate, MMTS, S-methyl methanesulfonothioate, S-methyl methanethiosulfonate, S-methyl methanethiosulphonate, S-methyl methylthiosulfonate, S-methyl thiomethanesulfonate, Methyl methanethiosulfonic acid, Methyl methanethiosulphonate, Methyl methanethiosulphonic acid, Methanesulfonic acid, thio-, S-methyl ester, Methanesulfonothioic acid, S-methyl ester, Methanethiosulfonic acid, S-methyl ester, S-Methyl methanesulfonothioate, S-Methyl methanethiosulfonate, S-Methyl methanethiosulphonate, S-Methyl methylthiosulfonate, S-Methyl thiomethanesulfonate, S-Methyl methanethiosulfonic acid, S-Methyl methanethiosulphonic acid, me ester-methanesulfonothioic acid,9cis |
| Substituent Name | Sulfonyl, Sulfenyl compound, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CSS(C)(=O)=O |
| Compound Name | Methyl methanethiosulfonate |
| Kingdom | Organic compounds |
| Exact Mass | 125.981 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 125.981 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 126.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3 |
| Smiles | CSS(=O)(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Sulfonyls |
- 1. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 2. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729