Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51295
Common Name:	2-thienylacetonitrile
Systematic Name:	2-thienylacetonitrile
Synonyms:	2-(Cyanomethyl)thiophene; 2-Thiopheneacetonitrile; 2-cyanomethylthiophene; Thiophene-2-acetonitrile; thiophen-2-yl-acetonitrile [PubChem Synonyms]
Exact Mass:	123.0143 (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:	C6H5NS
InChIKey:	CLSHQIDDCJTHAJ-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Heteroaromatic compounds
ClassyFire subclass:	Heteroaromatic compounds
ClassyFire direct parent:	Aromatic heteromonocyclic compounds
SMILES:	c1cc(CC#N)sc1
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	72880
CHEBI ID:	27382
Plant Metabolite Hub(Pmhub):	MS000017890

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.