1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate; 2-octyl-1,2-thiazol-3-one

Systemtic Name: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate; 2-octyl-1,2-thiazol-3-one Openeye Name: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate; 2-octylisothiazol-3-one CAS Name: 2-octyl-3-isothiazolone; thiocyanic acid (1,3-benzothiazol-2-ylthio)methyl ester IUPAC Name: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate; 2-octyl-1,2-thiazol-3-one Traditional Name: 2-octyl-4-isothiazolin-3-one; thiocyanic acid (1,3-benzothiazol-2-ylthio)methyl ester Formula: C20H25N3OS4 MolecularWeight: 451.692

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C(=O)C=CS1.C1=CC=C2C(=C1)N=C(S2)SCSC#N

Isomeric SMILES

CCCCCCCCN1C(=O)C=CS1.C1=CC=C2C(=C1)N=C(S2)SCSC#N

InChI

InChI=1S/C11H19NOS.C9H6N2S3/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12;10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h8,10H,2-7,9H2,1H3;1-4H,6H2