Vitas-M small molecule compound

2-(octylsulfanyl)-4a,5,6,7,8,8a-hexahydrospiro[1,3-benzoxazin-3-ium-4,1'-cyclohexane]

Catalog ID
STL244341
SMILES CCCCCCCCSC1=[NH+]C2(C3C(O1)CCCC3)CCCCC2

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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 C21H38NOS MW 352.60 g/mol Purity >90% as per NMR
InChI
InChI=1S/C21H37NOS/c1-2-3-4-5-6-12-17-24-20-22-21(15-10-7-11-16-21)18-13-8-9-14-19(18)23-20/h18-19H,2-17H2,1H3/p+1
InChIKey
DQKVAPVRKSJLIZ-UHFFFAOYSA-O
Synonyms

2(octylsulfanyl)4a56788ahexahydrospiro(13benzoxazin3ium41cyclohexane)
2(octylthio)4a56788ahexahydrospiro(benzo(e)(13)oxazine41cyclohexan)3iumiodide
2octylsulfanylspiro(4a56788ahexahydro13benzoxazin3ium41cyclohexane)
CCCCCCCCSC1=(NH+)C2(C3C(O1)CCCC3)CCCCC2
CCCCCCCCSC1=(NH+)C2(C3C(O1)CCCC3)CCCCC2(I)
CCCCCCCCSC1=(NH+)C2(CCCCC2)C3CCCCC3O1
InChI=1SC21H37NOSc123456121724202221(15107111621)1813891419(18)2320h1819H217H21H3p+1
ZINC000101528412
ZINC000101528429

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Available files

Download the SDF, MOL, 3D structure and SDS documents from Vitas-M.