5-[(4-methylphenyl)methylsulfanyl]-3,3-bis(oxidanyl)pentanoate

Systemtic Name: 5-[(4-methylphenyl)methylsulfanyl]-3,3-bis(oxidanyl)pentanoate Openeye Name: 3,3-dihydroxy-5-(p-tolylmethylsulfanyl)pentanoate CAS Name: 3,3-dihydroxy-5-[(4-methylphenyl)methylthio]pentanoate IUPAC Name: 3,3-dihydroxy-5-[(4-methylphenyl)methylsulfanyl]pentanoate Traditional Name: 3,3-dihydroxy-5-[(4-methylbenzyl)thio]valerate Formula: C13H17O4S- MolecularWeight: 269.33668

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CSCCC(CC(=O)[O-])(O)O

Isomeric SMILES

CC1=CC=C(C=C1)CSCCC(CC(=O)[O-])(O)O

InChI

InChI=1S/C13H18O4S/c1-10-2-4-11(5-3-10)9-18-7-6-13(16,17)8-12(14)15/h2-5,16-17H,6-9H2,1H3,(H,14,15)/p-1