3-azanyl-4-sulfanyl-benzoic acid; N-phenylethanamide; 1-(sulfinoamino)butane

Systemtic Name: 3-azanyl-4-sulfanyl-benzoic acid; N-phenylethanamide; 1-(sulfinoamino)butane Openeye Name: 3-amino-4-sulfanyl-benzoic acid; N-phenylacetamide; 1-(sulfinoamino)butane CAS Name: 3-amino-4-mercaptobenzoic acid; N-phenylacetamide; 1-(sulfinoamino)butane IUPAC Name: 3-amino-4-sulfanylbenzoic acid; N-phenylacetamide; 1-(sulfinoamino)butane Traditional Name: 3-amino-4-mercapto-benzoic acid; N-phenylacetamide; 1-(sulfinoamino)butane Formula: C19H27N3O5S2 MolecularWeight: 441.56478

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Descriptors Computed from Structure

Canonical SMILES:

CCCCNS(=O)O.CC(=O)NC1=CC=CC=C1.C1=CC(=C(C=C1C(=O)O)N)S

Isomeric SMILES

CCCCNS(=O)O.CC(=O)NC1=CC=CC=C1.C1=CC(=C(C=C1C(=O)O)N)S

InChI

InChI=1S/C8H9NO.C7H7NO2S.C4H11NO2S/c1-7(10)9-8-5-3-2-4-6-8;8-5-3-4(7(9)10)1-2-6(5)11;1-2-3-4-5-8(6)7/h2-6H,1H3,(H,9,10);1-3,11H,8H2,(H,9,10);5H,2-4H2,1H3,(H,6,7)