Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38819
Common Name:	3-Methylsulfinylpropyl isothiocyanate
Systematic Name:	1-isothiocyanato-3-methanesulfinylpropane
RefMet Name:	Iberin
Synonyms:	[PubChem Synonyms]
Exact Mass:	163.0126 (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:	C5H9NOS2
InChIKey:	LELAOEBVZLPXAZ-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds
ClassyFire class:	Sulfoxides
ClassyFire subclass:	Sulfoxides
ClassyFire direct parent:	Aliphatic acyclic compounds
SMILES:	CS(=O)CCCN=C=S
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	10455
HMDB ID:	HMDB0006095
Chemspider ID:	10023
Plant Metabolite Hub(Pmhub):	MS000006734
PhytoHub ID:	PHUB001978

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