Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	48202
Common Name:	1-Isothiocyanato-2-phenylethane
Systematic Name:	(2-isothiocyanatoethyl)benzene
Synonyms:	[PubChem Synonyms]
Exact Mass:	163.0456 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
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:	-

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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

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