Diisoamyl disulfide
PubChem CID: 74915
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| Compound Synonyms | Diisoamyl disulfide, 2051-04-9, 1,2-Diisopentyldisulfane, Isoamyl disulfide, Bis(3-methylbutyl) disulfide, Isopentyl disulfide, DISULFIDE, BIS(3-METHYLBUTYL), 3-methyl-1-(3-methylbutyldisulfanyl)butane, Diisopentyl disulfide, Diisopentyl disulphide, NSC-677439, 2,9-Dimethyl-5,6-dithiadecane, 7309LNT30N, NSC-2362, UNII-7309LNT30N, FEMA NO. 4575, 5,6-Dithia-2,9-dimethyldecane, Bis(3-methyl-1-butyl) disulfide, DTXSID90174507, NSC 2362, EINECS 218-113-0, NSC677439, MFCD00026520, CHEMBL120687, SCHEMBL2124275, DTXCID4096998, NSC2362, AKOS015897558, 1-(Isopentyldisulfanyl)-3-methylbutane, 1-(isopentyldisulfanyl)-3-methyl-butane, 1-(Isopentyldisulfanyl)-3-methylbutane #, AS-84955, CS-0333669, I0085, NS00047023, 3-Methyl-1-(3-methyl-butyldisulfanyl)-butane, D91077, Q27266113 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCSSCCCC)C))))))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organic disulfides |
| Classyfire Subclass | Dialkyldisulfides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 77.8 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-1-(3-methylbutyldisulfanyl)butane |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C10H22S2 |
| Inchi Key | MPYGLNNTOXLWOB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | diisoamyl disulphide |
| Esol Class | Soluble |
| Functional Groups | CSSC |
| Compound Name | Diisoamyl disulfide |
| Exact Mass | 206.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.116 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.4 |
| 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/C10H22S2/c1-9(2)5-7-11-12-8-6-10(3)4/h9-10H,5-8H2,1-4H3 |
| Smiles | CC(C)CCSSCCC(C)C |
| 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 Mansoa Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051 - 2. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1051