chempirical

4(Alpha-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

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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

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

Work with 4(Alpha-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 4-Methoxyphenyl beta-D-galactopyranoside3150-20-739 % similar

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

Elsewhere

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