| Phytochemical Name : Benzyl thiocyanate |
| PCNDIDB0043 |
| Pubchem CID : 18170 |
| Molecular formula: C8H7NS |
| Canonical SMILES : C1=CC=C(C=C1)CSC#N |
Synonymes : Benzyl thiocyanate|3012-37-1|Tropeolin|Thiocyanic acid, phenylmethyl ester|Solvat 14|BENZYLTHIOCYANATE|Benzylrhodonid|Thiocyanic acid, benzyl ester|alpha-Thiocyanatotoluene|Benzyl-thiocyanate|(benzylsulfanyl)carbonitrile|Thiocyanic acid benzyl ester|phenylmethyl thiocyanate|Toluene, alpha-thiocyanato-|CCRIS 3085|CHEBI:16017|NSC 1729|EINECS 221-144-2|.alpha.-Thiocyanatotoluene|UNII-YX8TAO9O90|NSC 130266|BRN 1859726|YX8TAO9O90|AI3-08887|Toluene, .alpha.-thiocyanato-|DTXSID5020156|NSC-1729|NSC-130266|WLN: NCS1R|4-06-00-02680 (Beilstein Handbook Reference)|Benzyl rhodanide|alpha -thiocyanatotoluene|alpha-Thiocyanato-Toluene|(thiocyanatomethyl)benzene|thiocyanato-methyl-benzene|Toluene, alpha -thiocyanato-|DTXCID90156|Phenylmethyl thiocyanate, 9CI|SCHEMBL129196|CHEMBL2251721|NSC1729|BENZYL THIOCYANATE [WHO-DD]|Tox21_200015|BDBM50073737|MFCD00001832|NSC130266|STK331791|AKOS005142996|Benzyl thiocyanate, >=95.0% (GC)|LS-7217|NCGC00248493-01|NCGC00257569-01|CAS-3012-37-1|T0198|C02660|E78897|EN300-127576|A820216|AJ-087/40225997|J-017789|Q18341008 |
| Structure | |
| 3D structure | 2D structure |
 |
| Log Po/w (iLOGP) : 1.950 |
| Log Po/w (XLOGP3) : 1.990 |
| Log Po/w (WLOGP) : 2.250 |
| Log Po/w (MLOGP) : 2.570 |
| Log Po/w (SILICOS-IT) : 2.230 |
| Consensus Log Po/w : 2.200 |