Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	55890
Common Name:	Methiocarb
Systematic Name:	3,5-dimethyl-4-(methylsulfanyl)phenyl methylcarbamate
RefMet Name:	Methiocarb
Synonyms:	3,5-Dimethyl-4-(methylthio)phenol methylcarbamate; 3,5-Dimethyl-4-(methylthio)phenyl methylcarbamate; 3,5-Dimethyl-4-methylthiophenyl N-methylcarbamate; 4-Methylmercapto-3,5-dimethylphenyl N-methylcarbamate; 4-Methylmercapto-3,5-xylyl methylcarbamate; 4-Methylthio-3,5-dimethylphenyl methylcarbamate; 4-Methylthio-3,5-xylyl methylcarbamate [PubChem Synonyms]
Exact Mass:	225.0823 (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:	C11H15NO2S
InChIKey:	YFBPRJGDJKVWAH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Phenyl methylcarbamates [C0004640]
ClassyFire direct parent:	Phenyl methylcarbamates [C0004640]
Massbank MS spectra:	View MS spectra
SMILES:	Cc1cc(cc(C)c1SC)OC(=O)NC
Studies:	Available studies (via RefMet name)

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Calculated physicochemical properties (?):

Heavy Atoms:	15
Rings:	1
Aromatic Rings:	1
Rotatable Bonds:	4
van der Waals Molecular volume:	212.13 Å3 molecule-1
Toplogical Polar Sufrace Area:	38.33 Å2 molecule-1
Hydrogen Bond Donors:	1
Hydrogen Bond Acceptors:	2
logP:	2.74
Molar Refractivity:	62.78
Fraction sp3 Carbons:	0.36
sp3 Carbons:	4

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