Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	52104
Common Name:	1,3-benzothiazole-2-thiol
Systematic Name:	1,3-benzothiazole-2-thiol
Synonyms:	1,3-Benzothiazol-2-yl hydrosulfide; 2-Benzothiazolethiol; 2-MBT; 2-Mercaptobenzothiazole; 2-sulfanyl-1,3-benzothiazole; Benzothiazolethiol; Captax; MBT; Mercaptobenzothiazole; benzothiazolyl mercaptan [PubChem Synonyms]
Exact Mass:	166.9863 (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:	C7H5NS2
InChIKey:	YXIWHUQXZSMYRE-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Benzothiazoles
ClassyFire subclass:	Benzothiazoles
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)nc(S)s2
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	697993
CHEBI ID:	34292
HMDB ID:	HMDB0030524
MetaCyc ID:	CPD-8766
EPA CompTox DB:	DTXCID90807
Marine Natural Products DB:	CMNPD4651
Plant Metabolite Hub(Pmhub):	MS000006794

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.