3,3-dimethyl-2-(2-oxidanylidenebutyl)thian-4-one; 4-methylbenzenesulfonic acid

Systemtic Name: 3,3-dimethyl-2-(2-oxidanylidenebutyl)thian-4-one; 4-methylbenzenesulfonic acid Openeye Name: 3,3-dimethyl-2-(2-oxobutyl)tetrahydrothiopyran-4-one; 4-methylbenzenesulfonic acid CAS Name: 3,3-dimethyl-2-(2-oxobutyl)-4-thianone; 4-methylbenzenesulfonic acid IUPAC Name: 3,3-dimethyl-2-(2-oxobutyl)thian-4-one; 4-methylbenzenesulfonic acid Traditional Name: 2-(2-ketobutyl)-3,3-dimethyl-tetrahydrothiopyran-4-one; tosylic acid Formula: C18H26O5S2 MolecularWeight: 386.52604

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Descriptors Computed from Structure

Canonical SMILES:

CCC(=O)CC1C(C(=O)CCS1)(C)C.CC1=CC=C(C=C1)S(=O)(=O)O

Isomeric SMILES

CCC(=O)CC1C(C(=O)CCS1)(C)C.CC1=CC=C(C=C1)S(=O)(=O)O

InChI

InChI=1S/C11H18O2S.C7H8O3S/c1-4-8(12)7-10-11(2,3)9(13)5-6-14-10;1-6-2-4-7(5-3-6)11(8,9)10/h10H,4-7H2,1-3H3;2-5H,1H3,(H,8,9,10)