Metabolomics Structure Database
|
|
| MW REGNO: | 48202 |
| Common Name: | 1-Isothiocyanato-2-phenylethane |
| Systematic Name: | (2-isothiocyanatoethyl)benzene |
| Synonyms: | [PubChem Synonyms] |
| Exact Mass: | |
| Formula: | C9H9NS |
| InChIKey: | IZJDOKYDEWTZSO-UHFFFAOYSA-N |
| ClassyFire superclass: | Benzenoids [C0002448] |
| ClassyFire class: | Benzene and substituted derivatives [C0002279] |
| ClassyFire subclass: | Benzene and substituted derivatives [C0002279] |
| ClassyFire direct parent: | Aromatic homomonocyclic compounds |
| Massbank MS spectra: | View MS spectra |
| SMILES: | c1ccc(cc1)CCN=C=S |
| Studies: | - |
Select appropriate tab below to view additional details:
External database links:
| PubChem CID: | 16741 |
| CHEBI ID: | 351346 |
| HMDB ID: | HMDB0038445 |
| Chemspider ID: | 15870 |
| Plant Metabolite Hub(Pmhub): | MS000002604 |
| PhytoHub ID: | PHUB000824 |
Calculated physicochemical properties (?):
| Heavy Atoms: | 11 |
| Rings: | 1 |
| Aromatic Rings: | 1 |
| Rotatable Bonds: | 3 |
| van der Waals Molecular volume: | 157.31 Å3 molecule-1 |
| Toplogical Polar Sufrace Area: | 12.36 Å2 molecule-1 |
| Hydrogen Bond Donors: | 0 |
| Hydrogen Bond Acceptors: | 1 |
| logP: | 2.98 |
| Molar Refractivity: | 48.77 |
| Fraction sp3 Carbons: | 0.22 |
| sp3 Carbons: | 2 |
Human Pathway links:
REACTOME pathways containing this metabolite
References
LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200 ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
