Methyl phenyl disulfide
PubChem CID: 84234
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| Compound Synonyms | Methyl phenyl disulfide, 14173-25-2, Disulfide, methyl phenyl, (methyldisulfanyl)benzene, Methyl phenyl disulphide, Phenyl methyl disulfide, methyldisulfanyl-benzene, UNII-CY4EJP36CL, CY4EJP36CL, EINECS 238-020-9, NSC 87076, NSC-87076, DTXSID6065719, FEMA NO. 3872, FEMA 3872, NSC677545, METHYL PHENYL DISULFIDE [FHFI], NSC-677545, (Methyldisulphanyl)benzene, 1-methyl-2-phenyldisulfane, SCHEMBL576033, CHEMBL118504, DTXCID7034599, NSC87076, AKOS015899680, DB-042582, NS00021647, Q27275886 |
|---|---|
| Topological Polar Surface Area | 50.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Description | Found in cocoa. Flavouring agent for baked goods, beverages and seasonings |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 67.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (methyldisulfanyl)benzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 2.5 |
| Superclass | Benzenoids |
| Molecular Formula | C7H8S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LMSQHVXHZCNJEP-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.205 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.526 |
| Synonyms | Disulfide, methyl phenyl, FEMA 3872, Methyl phenyl disulphide, Methyldisulfanyl-benzene |
| Substituent Name | Monocyclic benzene moiety, Organic disulfide, Sulfenyl compound, Hydrocarbon derivative, Organosulfur compound, Aromatic homomonocyclic compound |
| Compound Name | Methyl phenyl disulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 156.007 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 156.007 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 156.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.726338333333333 |
| Inchi | InChI=1S/C7H8S2/c1-8-9-7-5-3-2-4-6-7/h2-6H,1H3 |
| Smiles | CSSC1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Stipitatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all