Di-sec-butyl disulfide
PubChem CID: 94314
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| Compound Synonyms | sec-Butyl Disulfide, Di-sec-butyl disulfide, 5943-30-6, sec-Butyldisulfide, 2-(butan-2-yldisulfanyl)butane, Disulfide, bis(1-methylpropyl), Di-sec-butyldisulfide, Dibutan-2-yl disulfide, 1-Methylpropyl disulfide, Bis(2-butyl) disulfide, Bis(sec-butyl) disulphide, Di(1-methylpropyl) disulfide, bis(1-Methylpropyl) disulfide, CCRIS 5539, P593TCY71H, DTXSID6044698, 3,6-Dimethyl-4,5-dithiaoctane, EINECS 227-702-1, DTXCID4024698, FEMA NO. 4578, di-sec-butyl dissulfide, UNII-P593TCY71H, 2-butan-2-yldisulfanylbutane, 2-(Sec-butyldisulfanyl)butane, MFCD00009331, 2-sec-butyldisulfanylbutane, 1,2-di-sec-butyldisulfane, 1-methyl-1-propyl disulfide, sec-Butyl disulfide, ~95%, SCHEMBL191109, CHEMBL3189103, QTWKINKGAHTPFJ-UHFFFAOYSA-, Tox21_301947, NCGC00256215-01, LS-13553, CAS-5943-30-6, DB-053384, sec-Butyl disulfide, technical grade, 90%, CS-0204906, E85239, EN300-7422024, Q27286213, InChI=1/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCSSCCC))C))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organic disulfides |
| Classyfire Subclass | Dialkyldisulfides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 63.7 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(butan-2-yldisulfanyl)butane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTWKINKGAHTPFJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.161 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.263 |
| Synonyms | bis (1-methyl propyl) disulfide, bis (1-methylpropyl) disulfide |
| Esol Class | Soluble |
| Functional Groups | CSSC |
| Compound Name | Di-sec-butyl disulfide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.085 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 178.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8586691999999996 |
| Inchi | InChI=1S/C8H18S2/c1-5-7(3)9-10-8(4)6-2/h7-8H,5-6H2,1-4H3 |
| Smiles | CCC(C)SSC(C)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Assafoetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ferula Fukanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all