cyclooctanesulfonic acid; (phenylmethyl) carbamimidothioate

Systemtic Name: cyclooctanesulfonic acid; (phenylmethyl) carbamimidothioate Openeye Name: 2-benzylisothiourea; cyclooctanesulfonic acid CAS Name: carbamimidothioic acid (phenylmethyl) ester; cyclooctanesulfonic acid IUPAC Name: benzyl carbamimidothioate; cyclooctanesulfonic acid Traditional Name: 2-benzylisothiourea; cyclooctanesulfonic acid Formula: C16H26N2O3S2 MolecularWeight: 358.51924

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCC(CCC1)S(=O)(=O)O.C1=CC=C(C=C1)CSC(=N)N

Isomeric SMILES

C1CCCC(CCC1)S(=O)(=O)O.C1=CC=C(C=C1)CSC(=N)N

InChI

InChI=1S/C8H10N2S.C8H16O3S/c9-8(10)11-6-7-4-2-1-3-5-7;9-12(10,11)8-6-4-2-1-3-5-7-8/h1-5H,6H2,(H3,9,10);8H,1-7H2,(H,9,10,11)