2-octyl-1,2-thiazol-3-one; 1,2-thiazol-3-one

Systemtic Name: 2-octyl-1,2-thiazol-3-one; 1,2-thiazol-3-one Openeye Name: isothiazol-3-one; 2-octylisothiazol-3-one CAS Name: 3-isothiazolone; 2-octyl-3-isothiazolone IUPAC Name: 2-octyl-1,2-thiazol-3-one; 1,2-thiazol-3-one Traditional Name: 4-isothiazolin-3-one; 2-octyl-4-isothiazolin-3-one Formula: C14H22N2O2S2 MolecularWeight: 314.46668

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C(=O)C=CS1.C1=CSNC1=O

Isomeric SMILES

CCCCCCCCN1C(=O)C=CS1.C1=CSNC1=O

InChI

InChI=1S/C11H19NOS.C3H3NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12;5-3-1-2-6-4-3/h8,10H,2-7,9H2,1H3;1-2H,(H,4,5)