chempirical

4-(α-L-Rhamnosyloxy)benzyl isothiocyanate

C14H17NO5SCAS 73255-40-0311.35 g/mol

Open in Covalent MOL file
OONSOHOHHO
AcetalAlcoholEtherIsothiocyanate

Properties

Molecular formula
C14H17NO5S
Molar mass
311.35 g/mol
Exact mass
311.0827 Da
logP
0.50Crippen estimate
Polar surface area
91.5 Ų
H-bond donors / acceptors
3 / 7
Rotatable bonds
4
Stereocentres
S, S, R, R, Rin SMILES atom order

Identifiers

CAS number
73255-40-0
SMILES
C[C@@H]1O[C@@H](Oc2ccc(CN=C=S)cc2)[C@H](O)[C@H](O)[C@H]1O
InChIKey
QAZIHHJTZPNRCM-CNJBRALLSA-N
InChI
InChI=1S/C14H17NO5S/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-15-7-21/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1

Weigh it out

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

Names and synonyms

3 names
  • α-L-Mannopyranoside, 4-(isothiocyanatomethyl)phenyl 6-deoxy-
  • 4-(Isothiocyanatomethyl)phenyl 6-deoxy-α-L-mannopyranoside
  • Moringin

Work with 4-(α-L-Rhamnosyloxy)benzyl isothiocyanate

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

P-Nitrophenyl α-L-fucoside10231-84-249 % similar 4-Nitrophenyl beta-D-Fucopyranoside1226-39-749 % similar 4-Nitrophenyl 6-deoxy-β-L-galactopyranoside22153-71-549 % similar 4-Methoxybenzyl isothiocyanate3694-57-348 % similar Gastrodin62499-27-842 % similar 1-(Isothiocyanatomethyl)-4-methylbenzene3694-46-041 % similar 4-Methylumbelliferyl α-L-fucopyranoside54322-38-240 % similar Methylarbutin6032-32-239 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook