11-Mercaptoundecanoic acid

C11H22O2SCAS 71310-21-9218.35 g/mol

Open in Covalent MOL file
OHOSH
Carboxylic acidThiol

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 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
10

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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)

Weigh it out

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 Azelaic acid123-99-971 % similar Pentadecanedioic acid1460-18-071 % similar Undecanedioic acid1852-04-671 % similar Heptadecanedioic acid2424-90-071 % similar Eicosanedioic acid2424-92-271 % similar Suberic acid505-48-671 % 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