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

C₂₂H₂₈O₂S₂CAS 95809-78-2388.58 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

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 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 13

Hazards

Warning

H400 Very toxic to aquatic life97.5% of notifiers
H410 Very toxic to aquatic life with long lasting effects97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

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)

Weigh it out

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

Names and synonyms

7 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
6,8-Bis((phenylmethyl)thio)octanoic acid

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 9-Phenylnonanoic acid16269-06-051 % similar 8-Phenyloctanoic acid26547-51-351 % similar 7-Phenyl heptanoic acid40228-90-851 % similar Benzenepentadecanoic acid40228-93-151 % similar 6-Phenylhexanoic acid5581-75-951 % similar 2-((Phenylmethyl)thio)acetic acid103-46-850 % similar 4-Phenylbutyric acid1821-12-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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