Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	66292
Common Name:	Acibenzolar-S-methyl
Systematic Name:	S-methyl 1,2,3-benzothiadiazole-7-carbothioate
RefMet Name:	Acibenzolar-S-methyl
Synonyms:	1,2,3-benzothiadiazole-7-carboxlic acid thiomethyl ester; 7-(methylthiocarbonyl)-benzo-1,2,3-thiadiazole; BTH; S-methyl benzo[1,2,3]thiadiazole-7-carbothioate; benzo-(1,2,3)-thiadiazole-7-carbothioic acid S-methyl ester [PubChem Synonyms]
Exact Mass:	209.9922 (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:	C8H6N2OS2
InChIKey:	UELITFHSCLAHKR-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzothiadiazoles
ClassyFire subclass:	Benzothiadiazoles
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	CSC(=O)c1cccc2c1snn2
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	86412
CHEBI ID:	73178
EPA CompTox DB:	DTXCID9012519
Plant Metabolite Hub(Pmhub):	MS000002441

Calculated physicochemical properties (?):

Heavy Atoms:	13
Rings:	2
Aromatic Rings:	2
Rotatable Bonds:	2
van der Waals Molecular volume:	155.05 Å3 molecule-1
Toplogical Polar Sufrace Area:	42.85 Å2 molecule-1
Hydrogen Bond Donors:	0
Hydrogen Bond Acceptors:	3
logP:	2.19
Molar Refractivity:	55.26
Fraction sp3 Carbons:	0.12
sp3 Carbons:	1

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.