Dibenzyl Disulfide
PubChem CID: 9012
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| Compound Synonyms | Dibenzyl disulfide, 150-60-7, Benzyl disulfide, Disulfide, bis(phenylmethyl), 1,2-dibenzyldisulfane, Dibenzyl disulphide, Dibenzyldisulfid, Benzyl bisulfide, Di(phenylmethyl)disulfide, (benzyldisulfanyl)methylbenzene, Bis(phenylmethyl) disulfide, DISULFIDE, DIBENZYL, Benzyldisulfide, alpha-(Benzyldithio)toluene, 1,4-Diphenyl-2,3-dithiabutane, Di(phenylmethyl) disulfide, Dibenzyldisulfide, Diphenylmethyl disulfide, Dibenzyldisulfid [Czech], 1,4-Diphenyl-2,3-dithiobutane, [(Benzyldisulfanyl)methyl]benzene, NSC 6841, .alpha.-(Benzyldithio)toluene, FEMA No. 3617, CCRIS 6924, NSC 677465, EINECS 205-764-0, ghl.PD_Mitscher_leg0.312, BDS, UNII-BG7680605N, CHEBI:72752, 4,4'-Biphenyldiglyoxal disodium bisulfite, 1,1'-(disulfanediyldimethanediyl)dibenzene, Benzyl disulfide, 8CI, NSC-6841, Benzyl disulfide (8CI), MFCD00004783, 1,1'-[dithiobis(methylene)]dibenzene, NSC-677465, DAILUBE S 700, benzyldisulfanyl-methyl-benzene, BENZYL DISULFIDE [FHFI], DIBENZYL DISULFIDE [MI], DTXSID6059738, FEMA 3617, BENZYL DISULFIDE [USP-RS], Bis(phenylmethyl) disulfide, 9CI, NSC677465, BG7680605N, BENZYL DISULFIDE (USP-RS), benzyl disulphide, Benzyl bisulphide, dibenzyldisulphide, dibenzyl-disulfide, 1,3-dithiabutane, a-(Benzyldithio)toluene, alpha(Benzyldithio)toluene, Dibenzyl disulfide, 98%, Di(phenylmethyl) disulphide, bis(phenylmethyl) disulphide, WLN: R1SS1R, 1,4Diphenyl2,3dithiabutane, 1,4Diphenyl2,3dithiobutane, alpha-(Benzyldithio))toluene, Benzyl disulfide, 98%, FG, Dibenzyl disulfide (Standard), SCHEMBL160895, CHEMBL121047, DTXCID0034859, NSC6841, HY-W009516R, [(Benzyldisulfanyl)methyl]benzene #, STK831913, AKOS005177808, CS-W010232, Dibenzyl disulfide, analytical standard, HY-W009516, SY008111, DB-003625, B0417, NS00020151, EN300-16500, D77707, Dibenzyl disulfide 2 microg/mL in Transformer Oil, Dibenzyl disulfide 10 microg/mL in Transformer Oil, Q27140119, Z55949860, Benzyl disulfide, United States Pharmacopeia (USP) Reference Standard |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCCCC2CCCCC2)CC1 |
| Np Classifier Class | Flavanones |
| Deep Smiles | SCcccccc6)))))))SCcccccc6 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient |
| Scaffold Graph Node Level | C1CCC(CSSCC2CCCCC2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q66HS9, P53987 |
| Iupac Name | (benzyldisulfanyl)methylbenzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.9 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H14S2 |
| Scaffold Graph Node Bond Level | c1ccc(CSSCc2ccccc2)cc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVPWHKZIJBODOX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.863 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 3.847 |
| Synonyms | [(benzyldisulfanyl)methyl]benzene, &alpha, -(benzyldithio)toluene, 1,1'-[dithiobis(methylene)]dibenzene, 1,4-Diphenyl-2,3-dithiabutane, 1,4-Diphenyl-2,3-dithiobutane, 4,4'-Biphenyldiglyoxal disodium bisulfite, a-(Benzyldithio)toluene, Aliphatic disulfide analog, Alpha-(benzyldithio)toluene, BDS, Benzyl bisulfide, Benzyl bisulphide, Benzyl disulfide, Benzyl disulfide (8CI), Benzyl disulfide, 8CI, Benzyl disulphide, Benzyldisulfanyl-methyl-benzene, Benzyldisulfide, Bis(phenylmethyl) disulfide, Bis(phenylmethyl) disulfide, 9CI, Bis(phenylmethyl) disulphide, Di(phenylmethyl) disulfide, Di(phenylmethyl) disulphide, Di(phenylmethyl)disulfide, Dibenzyl disulphide, Dibenzyldisulfid, Diphenylmethyl disulfide, Disulfide, bis(phenylmethyl), Disulfide, dibenzyl, FEMA 3617, ghl.PD_Mitscher_leg0.312, α-(benzyldithio)toluene, 1,1'-[Dithiobis(methylene)]dibenzene, alpha-(Benzyldithio)toluene, Α-(benzyldithio)toluene, Benzyl disulfide (8ci), Benzyl disulfide, 8ci, Bis(phenylmethyl) disulfide, 9ci, Ghl.PD_Mitscher_leg0.312, [(Benzyldisulfanyl)methyl]benzene, 9-[(1Z)-3-Methoxy-3-oxo-2-(propan-2-yl)prop-1-en-1-yl]-5,5-dimethyl-8,11-dioxo-12-oxatricyclo[5.3.2.0¹,⁶]dodec-9-ene-10-carboxylate, Rosmate, dibenzyl disulfide |
| Substituent Name | Monocyclic benzene moiety, Dialkyldisulfide, Organic disulfide, Sulfenyl compound, Hydrocarbon derivative, Organosulfur compound, Aromatic homomonocyclic compound |
| Esol Class | Moderately soluble |
| Functional Groups | CSSC |
| Compound Name | Dibenzyl Disulfide |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 246.054 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.054 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 246.4 |
| 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 |
| Esol | -4.0496799999999995 |
| Inchi | InChI=1S/C14H14S2/c1-3-7-13(8-4-1)11-15-16-12-14-9-5-2-6-10-14/h1-10H,11-12H2 |
| Smiles | C1=CC=C(C=C1)CSSCC2=CC=CC=C2 |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all