3-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methoxycarbothioylsulfanyl]propane-1-sulfonic acid

Systemtic Name: 3-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methoxycarbothioylsulfanyl]propane-1-sulfonic acid Openeye Name: 3-[(2-thioxo-1,3-benzothiazol-3-yl)methoxycarbothioylsulfanyl]propane-1-sulfonic acid CAS Name: 3-[[sulfanylidene-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methoxy]methyl]thio]-1-propanesulfonic acid IUPAC Name: 3-[(2-sulfanylidene-1,3-benzothiazol-3-yl)methoxycarbothioylsulfanyl]propane-1-sulfonic acid Traditional Name: 3-[(2-thioxo-1,3-benzothiazol-3-yl)methoxycarbothioylthio]propane-1-sulfonic acid Formula: C12H13NO4S5 MolecularWeight: 395.56092

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)N(C(=S)S2)COC(=S)SCCCS(=O)(=O)O

Isomeric SMILES

C1=CC=C2C(=C1)N(C(=S)S2)COC(=S)SCCCS(=O)(=O)O

InChI

InChI=1S/C12H13NO4S5/c14-22(15,16)7-3-6-20-12(19)17-8-13-9-4-1-2-5-10(9)21-11(13)18/h1-2,4-5H,3,6-8H2,(H,14,15,16)