Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	206980
Common Name:	4-(Methylsulfinyl)butanenitrile
Systematic Name:	4-methylsulfinylbutanenitrile
RefMet Name:	4-(Methylsulfinyl)butanenitrile
Synonyms:	[PubChem Synonyms]
Exact Mass:	131.0405 (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:	C5H9NOS
InChIKey:	XCDBAGVWCGHEFB-UHFFFAOYSA-N
ClassyFire superclass:	Organosulfur compounds
ClassyFire class:	Sulfoxides
ClassyFire direct parent:	Sulfoxides
SMILES:	CS(=O)CCCC#N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	100579
Chemspider ID:	90876

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