Dibenzyl Trisulfide
PubChem CID: 122842
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| Compound Synonyms | Benzyl trisulfide, 6493-73-8, Dibenzyl trisulfide, dibenzyltrisulfane, Trisulfide, bis(phenylmethyl), (benzyltrisulfanyl)methylbenzene, Benzyltrisulfide, 1,3-Dibenzyltrisulfane, C8U5BEF9RN, Bis(phenylmethyl)trisulfide, dibenzyl trisulphide, DTS, DTXSID90215247, GUINEA HEN WEED ACTIVE INGREDIENT, benzyl trisulphide, Dibenzyltrisulphane, UNII-C8U5BEF9RN, 1,3-Dibenzyltrisulfane #, Trisulfane, bis(phenylmethyl)-, CHEMBL378770, SCHEMBL2803113, DTXCID90137738, GLXC-04684, GAA49373, NSC709944, AKOS015913250, NSC-709944, NCI60_038710, DB-008926, HY-129461, CS-0105645, AD-310/30361036 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 75.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCCC2CCCCC2)CC1 |
| Deep Smiles | SCcccccc6)))))))SSCcccccc6 |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCC(CSSSCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 164.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (benzyltrisulfanyl)methylbenzene |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.3 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H14S3 |
| Scaffold Graph Node Bond Level | c1ccc(CSSSCc2ccccc2)cc1 |
| Inchi Key | UXDMWYANCHMSJX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | Benzyl trisulphide, Dibenzyl trisulfide, Dibenzyltrisulphane, dibenzyl trisulfide |
| Esol Class | Moderately soluble |
| Functional Groups | CSSSC |
| Compound Name | Dibenzyl Trisulfide |
| Kingdom | Organic compounds |
| Exact Mass | 278.026 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.026 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 278.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H14S3/c1-3-7-13(8-4-1)11-15-17-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2 |
| Smiles | C1=CC=C(C=C1)CSSSCC2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700996