ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylsulfanyl-butanoate; 2,4,6-trinitrophenol

Systemtic Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylsulfanyl-butanoate; 2,4,6-trinitrophenol Openeye Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylsulfanyl-butanoate; picric acid CAS Name: 2-(1,3-benzoxazol-2-ylamino)-4-(methylthio)butanoic acid ethyl ester; 2,4,6-trinitrophenol IUPAC Name: ethyl 2-(1,3-benzoxazol-2-ylamino)-4-methylsulfanylbutanoate; 2,4,6-trinitrophenol Traditional Name: 2-(1,3-benzoxazol-2-ylamino)-4-(methylthio)butyric acid ethyl ester; picric acid Formula: C20H21N5O10S MolecularWeight: 523.47324

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(CCSC)NC1=NC2=CC=CC=C2O1.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C(CCSC)NC1=NC2=CC=CC=C2O1.C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H18N2O3S.C6H3N3O7/c1-3-18-13(17)11(8-9-20-2)16-14-15-10-6-4-5-7-12(10)19-14;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-7,11H,3,8-9H2,1-2H3,(H,15,16);1-2,10H