2-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-2-sulfanyl-icosanoic acid; 10H-phenothiazine

Systemtic Name: 2-[(3,5-dimethyl-4-oxidanyl-phenyl)methyl]-2-sulfanyl-icosanoic acid; 10H-phenothiazine Openeye Name: 2-[(4-hydroxy-3,5-dimethyl-phenyl)methyl]-2-sulfanyl-icosanoic acid; 10H-phenothiazine CAS Name: 2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-mercaptoeicosanoic acid; 10H-phenothiazine IUPAC Name: 2-[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-sulfanylicosanoic acid; 10H-phenothiazine Traditional Name: 2-(4-hydroxy-3,5-dimethyl-benzyl)-2-mercapto-arachidic acid; 10H-phenothiazine Formula: C41H59NO3S2 MolecularWeight: 678.04206

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCCC(CC1=CC(=C(C(=C1)C)O)C)(C(=O)O)S.C1=CC=C2C(=C1)NC3=CC=CC=C3S2

Isomeric SMILES

CCCCCCCCCCCCCCCCCCC(CC1=CC(=C(C(=C1)C)O)C)(C(=O)O)S.C1=CC=C2C(=C1)NC3=CC=CC=C3S2

InChI

InChI=1S/C29H50O3S.C12H9NS/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(33,28(31)32)23-26-21-24(2)27(30)25(3)22-26;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11/h21-22,30,33H,4-20,23H2,1-3H3,(H,31,32);1-8,13H