azane; 5-[(3-carboxy-5-methyl-4-sulfanyl-phenyl)methyl]-3-methyl-2-sulfanyl-benzoic acid

Systemtic Name: azane; 5-[(3-carboxy-5-methyl-4-sulfanyl-phenyl)methyl]-3-methyl-2-sulfanyl-benzoic acid Openeye Name: ammonia; 5-[(3-carboxy-5-methyl-4-sulfanyl-phenyl)methyl]-3-methyl-2-sulfanyl-benzoic acid CAS Name: ammonia; 5-[(3-carboxy-4-mercapto-5-methylphenyl)methyl]-2-mercapto-3-methylbenzoic acid IUPAC Name: azane; 5-[(3-carboxy-5-methyl-4-sulfanylphenyl)methyl]-3-methyl-2-sulfanylbenzoic acid Traditional Name: ammonia; 5-(3-carboxy-4-mercapto-5-methyl-benzyl)-2-mercapto-3-methyl-benzoic acid Formula: C17H19NO4S2 MolecularWeight: 365.46706

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC(=C1)CC2=CC(=C(C(=C2)C(=O)O)S)C)C(=O)O)S.N

Isomeric SMILES

CC1=C(C(=CC(=C1)CC2=CC(=C(C(=C2)C(=O)O)S)C)C(=O)O)S.N

InChI

InChI=1S/C17H16O4S2.H3N/c1-8-3-10(6-12(14(8)22)16(18)19)5-11-4-9(2)15(23)13(7-11)17(20)21;/h3-4,6-7,22-23H,5H2,1-2H3,(H,18,19)(H,20,21);1H3