chempirical

6,8-Bis[(phenylmethyl)thio]octanoic acid

C22H28O2S2CAS 95809-78-2388.58 g/mol

Open in Covalent MOL file
OOHSS
Carboxylic acidSulfide

Properties

Molecular formula
C22H28O2S2
Molar mass
388.58 g/mol
Exact mass
388.1531 Da
Melting point
50–57 °C
logP
6.26Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
13

Identifiers

CAS number
95809-78-2
SMILES
O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1
InChIKey
ZYRLHJIMTROTBO-UHFFFAOYSA-N
InChI
InChI=1S/C22H28O2S2/c23-22(24)14-8-7-13-21(26-18-20-11-5-2-6-12-20)15-16-25-17-19-9-3-1-4-10-19/h1-6,9-12,21H,7-8,13-18H2,(H,23,24)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • Octanoic acid, 6,8-bis[(phenylmethyl)thio]-
  • Octanoic acid, 6,8-bis(benzylthio)-
  • CPI 613
  • Devimistat
  • 6,8-Bis-benzylthio-octanoic acid
  • SML 0404

Work with 6,8-Bis[(phenylmethyl)thio]octanoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Benzenepentanoic acid2270-20-452 % similar 8-Phenyloctanoic acid26547-51-351 % similar Benzenepentadecanoic acid40228-93-151 % similar Lipoic acid1077-28-748 % similar α-Lipoic acid1200-22-248 % similar (±)-Lipoic acid62-46-448 % similar 5-Benzoylvaleric acid4144-62-143 % similar Ζ-Oxobenzeneheptanoic acid7472-43-742 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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