chempirical

S-1-Dodecyl-S′-(α,Α′-dimethyl-Α′′-acetic acid) trithiocarbonate

C17H32O2S3CAS 461642-78-4364.62 g/mol

Open in Covalent MOL file
SSSOOH
Carboxylic acidSulfide

Properties

Molecular formula
C17H32O2S3
Molar mass
364.62 g/mol
Exact mass
364.1564 Da
Melting point
60–61 °C
logP
6.52Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
13

Identifiers

CAS number
461642-78-4
SMILES
CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)O
InChIKey
DZFGVGDQHQHOKZ-UHFFFAOYSA-N
InChI
InChI=1S/C17H32O2S3/c1-4-5-6-7-8-9-10-11-12-13-14-21-16(20)22-17(2,3)15(18)19/h4-14H2,1-3H3,(H,18,19)

Weigh it out

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

Names and synonyms

12 names
  • Propanoic acid, 2-[[(dodecylthio)thioxomethyl]thio]-2-methyl-
  • 2-[[(Dodecylthio)thioxomethyl]thio]-2-methylpropanoic acid
  • 2-[(Dodecylsulfanyl)carbonothioyl]sulfanyl]-2-methylpropanoic acid
  • 2-(Dodecylsulfanylthiocarbonylsulfanyl)-2-methylpropionic acid
  • S-1-Dodecyl S′-(α,α-dimethylacetic acid) trithiocarbonate
  • 2-[Dodecylthio(thiocarbonyl)thio]-2-methylpropionic acid
  • 2-(Dodecylthiocarbonothioylthio)-2-methylpropionic acid
  • 2-Methyl-2-[(dodecylsulfanylthiocarbonyl)sulfanyl]propanoic acid
  • 2-(Dodecylthiocarbonothioylthio)-2-methylpropanoic acid
  • DDATC
  • S-1-Dodecyl-S′-(α,α-dimethyl-α′′-acetic acid) trithiocarbonate
  • S-Dodecyl-S′-(α,α′-dimethyl-α′′-acetic acid) trithiocarbonate

Work with S-1-Dodecyl-S′-(α,Α′-dimethyl-Α′′-acetic acid) trithiocarbonate

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

2-[(Butylsulfanyl)carbonothioyl]sulfanyl]propanoic acid480436-46-244 % similar Tetradecylthioacetic acid2921-20-238 % similar 2,2-Dimethylpentanoic acid1185-39-335 % similar Dipropylmalonic acid1636-27-733 % similar 2-Hexyldecanoic acid25354-97-633 % similar Enanthic acid111-14-833 % similar Pelargonic acid112-05-033 % similar Undecylic acid112-37-833 % similar

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

Elsewhere

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