11-Mercaptoundecanoic acid

C₁₁H₂₂O₂SCAS 71310-21-9218.35 g/mol

Open in Covalent MOL file

Carboxylic acid Thiol

Properties

Molecular formula: C₁₁H₂₂O₂S
Molar mass: 218.35 g/mol
Exact mass: 218.1341 Da
Melting point: 94–95 °C
Boiling point: 159 °C (at 1 Torr)
logP: 3.51Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 10

Identifiers

CAS number

71310-21-9

SMILES

O=C(O)CCCCCCCCCCS

InChIKey

GWOLZNVIRIHJHB-UHFFFAOYSA-N

InChI

InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)

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

Names and synonyms

4 names

Undecanoic acid, 11-mercapto-
ω-Mercaptoundecanoic acid
11-Thioundecanoic acid
11-Mercaptoundecylic acid

Work with 11-Mercaptoundecanoic 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

Pimelic acid111-16-071 % similar Sebacic acid111-20-671 % similar Pentadecanedioic acid1460-18-071 % similar Heptadecanedioic acid2424-90-071 % similar Eicosanedioic acid2424-92-271 % similar Suberic acid505-48-671 % similar Brassylic acid505-52-271 % similar Thapsic acid505-54-471 % similar

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

Same formula

2-Ethylhexyl 3-mercaptopropionate50448-95-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook