6-(Methylthio)hexyl isothiocyanate
PubChem CID: 165224
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| Compound Synonyms | 4430-39-1, 6-methylthiohexyl isothiocyanate, 1-Isothiocyanato-6-(methylthio)hexane, 1-isothiocyanato-6-(methylsulfanyl)hexane, 6-(Methylthio)hexyl isothiocyanate, Lesquerellin, (6-isothiocyanatohexyl)(methyl)sulfane, 1-isothiocyanato-6-methylsulfanylhexane, 6-isothiocyanatohexyl methyl sulfide, Hexane, 1-isothiocyanato-6-(methylthio)-, UNII-63844HOL2H, CCRIS 8466, 1-ISOTHIOCYANATO-6-(METHYLSULFENYL)-HEXANE, CHEMBL574688, FEMA NO. 4415, CHEBI:136921, DTXSID40196118, 63844HOL2H, 1-Isothiocyanato-6-(methylthio)-Hexane, Isothiocyanic acid, 6-(methylthio)hexyl ester, 6-(METHYLTHIO)HEXYL ISOTHIOCYANATE [FHFI], C8H15NS2, 6-methyl thiohexyl isothiocyanate, SCHEMBL2679812, DTXCID50118609, 6-Methylthiohexyl isothiocyanic acid, METHYLTHIOHEXYL ISOTHIOCYANATE, 6-Isothiocyanatohexyl methyl sulphide, BDBM50104727, AKOS006279131, 6-(Methylthio)hexyl isothiocyanic acid, HY-W714137, (6-Isothiocyanatohexyl)(methyl)sulphane, PD163957, 1-Isothiocyanato-6-(methylsulphanyl)hexane, CS-0820391, NS00126927, 6-Methylthiohexyl isothiocyanate, Lesquerellin, EN300-131481, Q27263576, Z1198161073, 861-180-1 |
|---|---|
| Topological Polar Surface Area | 69.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 119.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., O75762 |
| Iupac Name | 1-isothiocyanato-6-methylsulfanylhexane |
| Prediction Hob | 1.0 |
| Target Id | NPT346 |
| Xlogp | 3.7 |
| Molecular Formula | C8H15NS2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YIBXPFAXPUDDTK-UHFFFAOYSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.848 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.577 |
| Compound Name | 6-(Methylthio)hexyl isothiocyanate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 189.065 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 189.065 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 189.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8703638 |
| Inchi | InChI=1S/C8H15NS2/c1-11-7-5-3-2-4-6-9-8-10/h2-7H2,1H3 |
| Smiles | CSCCCCCCN=C=S |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all