Foetisulfide C
PubChem CID: 11042864
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| Compound Synonyms | Foetisulfide C, ((E)-3-(butan-2-yldisulfanyl)prop-1-enyl) methanesulfinate, [(E)-3-(butan-2-yldisulfanyl)prop-1-enyl] methanesulfinate, SCHEMBL2255548, CHEMBL1077966, e-3-methylsulfinyloxy-2-propenyl s-butyl disulfide, 473451-36-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 96.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CCCSSC/C=C/OS=O)C))))))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organic disulfides |
| Classyfire Subclass | Dialkyldisulfides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 171.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(E)-3-(butan-2-yldisulfanyl)prop-1-enyl] methanesulfinate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H16O2S3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OQCBJFYTNWYVQJ-AATRIKPKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Logs | -3.122 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.067 |
| Synonyms | foetisulfide c |
| Esol Class | Soluble |
| Functional Groups | C/C=C/OS(C)=O, CSSC |
| Compound Name | Foetisulfide C |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 240.031 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.031 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 240.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.103373 |
| Inchi | InChI=1S/C8H16O2S3/c1-4-8(2)12-11-7-5-6-10-13(3)9/h5-6,8H,4,7H2,1-3H3/b6-5+ |
| Smiles | CCC(C)SSC/C=C/OS(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all