[azanyl-(phenylmethylsulfanyl)methylidene]azanium; 5-tert-butylsulfonylthiophene-2-carboxylate

Systemtic Name: [azanyl-(phenylmethylsulfanyl)methylidene]azanium; 5-tert-butylsulfonylthiophene-2-carboxylate Openeye Name: [amino(benzylsulfanyl)methylene]ammonium; 5-tert-butylsulfonylthiophene-2-carboxylate CAS Name: [amino-(phenylmethylthio)methylidene]ammonium; 5-tert-butylsulfonyl-2-thiophenecarboxylate IUPAC Name: [amino(benzylsulfanyl)methylidene]azanium; 5-tert-butylsulfonylthiophene-2-carboxylate Traditional Name: [amino-(benzylthio)methylene]ammonium; 5-tert-butylsulfonyl-2-thenoate Formula: C17H22N2O4S3 MolecularWeight: 414.56258

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)S(=O)(=O)C1=CC=C(S1)C(=O)[O-].C1=CC=C(C=C1)CSC(=[NH2+])N

Isomeric SMILES

CC(C)(C)S(=O)(=O)C1=CC=C(S1)C(=O)[O-].C1=CC=C(C=C1)CSC(=[NH2+])N

InChI

InChI=1S/C9H12O4S2.C8H10N2S/c1-9(2,3)15(12,13)7-5-4-6(14-7)8(10)11;9-8(10)11-6-7-4-2-1-3-5-7/h4-5H,1-3H3,(H,10,11);1-5H,6H2,(H3,9,10)