Allyl isobutyl sulfide
PubChem CID: 6429349
Connections displayed (default: 10).
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| Compound Synonyms | Allyl isobutyl sulfide, SCHEMBL3262113, PKMCIJWWZAHYQG-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 25.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | C=CCSCCC)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Allyl sulfur compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 57.4 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-1-prop-2-enylsulfanylpropane |
| Veber Rule | True |
| Classyfire Superclass | Organosulfur compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14S |
| Inchi Key | PKMCIJWWZAHYQG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | allyl isobutyl sulphide |
| Esol Class | Soluble |
| Functional Groups | C=CC, CSC |
| Compound Name | Allyl isobutyl sulfide |
| Exact Mass | 130.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.082 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 130.25 |
| 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/C7H14S/c1-4-5-8-6-7(2)3/h4,7H,1,5-6H2,2-3H3 |
| Smiles | CC(C)CSCC=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