Diisopropyl disulfide
PubChem CID: 77932
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| Compound Synonyms | Diisopropyl disulfide, Isopropyl disulfide, 4253-89-8, Disulfide, bis(1-methylethyl), Diisopropyl disulphide, 1,2-Diisopropyldisulfane, 2-(propan-2-yldisulfanyl)propane, 2,5-Dimethyl-3,4-dithiahexane, 2,2'-dithiodipropane, EINECS 224-225-0, NSC 75123, BP550P623A, NSC-75123, Isopropyl disulfide (8CI), DTXSID6022216, FEMA NO. 3827, DIISOPROPYL DISULFIDE [FHFI], Disulfide, bis(1-methylethyl) (9CI), ISOPROPYLDISULFIDE, UNII-BP550P623A, diisopropyldisulfide, diisopropyldisulphide, iso-propyl disulfide, MFCD00008894, Isopropyl disulfide, 96%, bis(1-Methylethyl) disulphide, SCHEMBL224884, 2-(Isopropyldisulfanyl)propane, DTXCID302216, (i-C3H7S)2, 2-(propan-2-yldisulanyl)propane, FEMA 3827, 2-(Isopropyldisulfanyl)propane #, CHEBI:173637, Isopropyl disulfide, >=96%, FG, NSC75123, Bis(1-methylethyl) disulfide, 9CI, AKOS015899645, LS-13227, DB-003693, D2582, NS00008028, D78351, EN300-7535075, Q27274784, InChI=1/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCSSCC)C))))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Organic disulfides |
| Description | Flavour ingredient. Constituent of fruit and seeds of Nigella sativa (black cumin). Poss. isolated from Brassica oleracea variety capitata, durian Durio zibethinus, guava and fried foods. Diisopropyl disulfide is found in herbs and spices, fruits, and guava. |
| Classyfire Subclass | Dialkyldisulfides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 42.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(propan-2-yldisulfanyl)propane |
| Prediction Hob | 1.0 |
| Class | Organic disulfides |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.5 |
| Superclass | Organosulfur compounds |
| Subclass | Dialkyldisulfides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZAZXBXPKRULLB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -2.807 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 3.549 |
| Synonyms | 2-(Isopropyldisulfanyl)propane, 2,2'-Dithiodipropane, 2,5-Dimethyl-3,4-dithiahexane, Bis(1-methylethyl) disulfide, 9CI, Disulfide, bis(1-methylethyl) (9CI), FEMA 3827, Isopropyl disulfide (8CI), Diisopropyl disulphide, Bis(1-methylethyl) disulfide, 9ci, Disulfide, bis(1-methylethyl) (9ci), Isopropyl disulfide (8ci), 2-(Propan-2-yldisulphanyl)propane, diisopropyl disulfide |
| Substituent Name | Dialkyldisulfide, Sulfenyl compound, Hydrocarbon derivative, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | CSSC |
| Compound Name | Diisopropyl disulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.054 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.054 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.3 |
| 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 |
| Esol | -2.1552344 |
| Inchi | InChI=1S/C6H14S2/c1-5(2)7-8-6(3)4/h5-6H,1-4H3 |
| Smiles | CC(C)SSC(C)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Dialkyldisulfides |
- 1. Outgoing r'ship
FOUND_INto/from Acmella Radicans (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1524 - 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 Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all