Vitas-M small molecule compound
3-{5-chloro-2-[(1E)-2-(methylsulfanyl)but-1-en-1-yl]-1,3-benzothiazol-3-ium-3-yl}propane-1-sulfonate
Catalog ID
STK396382
SMILES CC/C(=C\c1sc2c([n+]1CCCS(=O)(=O)[O-])cc(cc2)Cl)/SC
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We supply compounds in quantities from 1 mg up to 5 g for research and development purposes only.
We do not supply quantities above 5 g.
Structure and other identifiers
2D representation rendered from the SMILES, with core physicochemical data.Formula C15H18ClNO3S3 MW 391.96 g/mol Purity >90% as per NMR
InChI
InChI=1S/C15H18ClNO3S3/c1-3-12(21-2)10-15-17(7-4-8-23(18,19)20)13-9-11(16)5-6-14(13)22-15/h5-6,9-10H,3-4,7-8H2,1-2H3/b12-10+InChIKey
MOLQRILJGAVSLJ-ZRDIBKRKSA-NSynonyms
3(5chloro2((1E)2(methylsulfanyl)but1en1yl)13benzothiazol3ium3yl)propane1sulfonate
3(5CHLORO2((E)2METHYLSULFANYLBUT1ENYL)13BENZOTHIAZOL3IUM3YL)PROPANE1SULFONATE
CCC(=CC1=(N+)(C2=C(S1)C=CC(=C2)Cl)CCCS(=O)(=O)(O))SC
CCC(=Cc1sc2c((n+)1CCCS(=O)(=O)(O))cc(cc2)Cl)SC
InChI=1SC15H18ClNO3S3c1312(212)101517(74823(1819)20)13911(16)5614(13)2215h56910H3478H212H3b1210+
MFCD00643222
ZINC000004579576
ZINC04579576
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