Benzyl sulfide
PubChem CID: 10867
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| Compound Synonyms | Dibenzyl sulfide, BENZYL SULFIDE, 538-74-9, dibenzylsulfane, Dibenzyl sulphide, Benzyl thioether, Benzyl monosulfide, benzylsulfanylmethylbenzene, Dibenzyl monosulfide, Dibenzyl thioether, Sulfide, dibenzyl, 1,3-Diphenyl-2-thiapropane, dibenzylsulfide, benzyl sulphide, Benzene, 1,1'-[thiobis(methylene)]bis-, 1,1'-(Thiobis(methylene))bisbenzene, CCRIS 5969, NSC 212544, HSDB 2794, EINECS 208-703-6, Benzene, 1,1'-(thiobis(methylene))bis-, DTXSID6024599, AI3-00842, SULFIDE,DIBENZYL, 1,1'-[thiobis(methylene)]dibenzene, NSC-212544, BENZYL SULFIDE [MI], BENZYL SULFIDE [HSDB], DTXCID704599, [(Benzylsulfanyl)methyl]benzene, Q08048624M, 1,1'-(thiobis(methylene))dibenzene, Benzene,1'-[thiobis(methylene)]bis-, BENZENE, 1-1'-(THIOBIS(METHYLENE))BIS-, BENZENE, 1-1'-[THIOBIS(METHYLENE)]BIS-, MFCD00004784, Dibenzylsulfid, UNII-Q08048624M, Sulfide, dibenzyl-, Benzyl sulfide (8CI), 1,3Diphenyl2thiapropane, SCHEMBL206, ((Benzylthio)methyl)benzene, MLS002152894, (phenylmethylthio)methylbenzene, CHEMBL1369381, SCHEMBL11075647, (C6H5CH2)2S, NSC6648, (phenylmethylsulfanyl)methylbenzene, HMS2270O24, NSC-6648, 1,1'(Thiobis(methylene))bisbenzene, Tox21_200326, NSC212544, STL482503, AKOS003626437, Benzene, 1,1'(thiobis(methylene))bis, Dibenzyl sulfide, >=95.0% (HPLC), 1,1'-(sulfanediyldimethanediyl)dibenzene, NCGC00091191-01, NCGC00091191-02, NCGC00257880-01, AC-16469, CAS-538-74-9, SMR000112558, DB-052416, B0440, NS00042676, D88649, A829811, Q10374760 |
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| Topological Polar Surface Area | 25.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P00811, Q9UIF8, Q96QE3, P83916, Q12809, O75496, Q03431, P19838 |
| Iupac Name | benzylsulfanylmethylbenzene |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C14H14S |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUFPJJNWMYZRQE-UHFFFAOYSA-N |
| Fcsp3 | 0.1428571428571428 |
| Logs | -4.151 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.78 |
| Compound Name | Benzyl sulfide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.082 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.082 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 214.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9286646 |
| Inchi | InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2 |
| Smiles | C1=CC=C(C=C1)CSCC2=CC=CC=C2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Alliacea (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Mansoa Alliacea (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Petiveria Alliaceae (Plant) Rel Props:Reference: