Tetradecylthioacetic acid

C₁₆H₃₂O₂SCAS 2921-20-2288.49 g/mol

Open in Covalent MOL file

Carboxylic acid Sulfide

Properties

Molecular formula: C₁₆H₃₂O₂S
Molar mass: 288.49 g/mol
Exact mass: 288.2123 Da
Melting point: 64–66 °C
logP: 5.51Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 15

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364

Identifiers

CAS number

2921-20-2

SMILES

CCCCCCCCCCCCCCSCC(=O)O

InChIKey

IPBCWPPBAWQYOO-UHFFFAOYSA-N

InChI

InChI=1S/C16H32O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-15-16(17)18/h2-15H2,1H3,(H,17,18)

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Names and synonyms

4 names

Acetic acid, 2-(tetradecylthio)-
Acetic acid, (tetradecylthio)-
2-(Tetradecylthio)acetic acid
1-Mono(carboxymethylthio)tetradecane

Work with Tetradecylthioacetic 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

(Ethylenedithio)diacetic acid7244-02-259 % similar Pentadecylic acid1002-84-257 % similar Enanthic acid111-14-857 % similar Pelargonic acid112-05-057 % similar Undecylic acid112-37-857 % similar Behenic acid112-85-657 % similar Caprylic acid124-07-257 % similar Lauric acid143-07-757 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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