chempirical

2-[(Butylsulfanyl)carbonothioyl]sulfanyl]propanoic acid

C8H14O2S3CAS 480436-46-2238.38 g/mol

Open in Covalent MOL file
SSSOOH
Carboxylic acidSulfide

Properties

Molecular formula
C8H14O2S3
Molar mass
238.38 g/mol
Exact mass
238.0156 Da
logP
3.01Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 4
Rotatable bonds
5

Identifiers

CAS number
480436-46-2
SMILES
CCCCSC(=S)SC(C)C(=O)O
InChIKey
VQUDUXBWOHBISV-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O2S3/c1-3-4-5-12-8(11)13-6(2)7(9)10/h6H,3-5H2,1-2H3,(H,9,10)

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

Names and synonyms

6 names
  • Propanoic acid, 2-[[(butylthio)thioxomethyl]thio]-
  • 2-[[(Butylthio)thioxomethyl]thio]propanoic acid
  • 2-(Butylthiocarbonothioylthio)propanoic acid
  • 2-(n-Butyltrithiocarbonate)propionic acid
  • 2-(Butylthiothiocarbonylthio)propionic acid
  • 2-(Butylthiocarbonothioylthio)propionic acid

Work with 2-[(Butylsulfanyl)carbonothioyl]sulfanyl]propanoic 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

S-1-Dodecyl-S′-(α,Α′-dimethyl-Α′′-acetic acid) trithiocarbonate461642-78-444 % similar 2-Methylhexanoic acid4536-23-643 % similar 2-Methylheptanoic acid1188-02-941 % similar Butylmalonic acid534-59-841 % similar 2-Hexyldecanoic acid25354-97-639 % similar 2-Hexadecylpropanedioic acid4371-64-639 % similar 2-Ethylhexanoic acid149-57-538 % similar D-Norleucine327-56-038 % similar

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

Elsewhere

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