chempirical

Sinapine thiocyanate

C17H24N2O5SCAS 7431-77-8368.45 g/mol

Open in Covalent MOL file
N+OOOOHONS−
AlkeneEsterEtherNitrilePhenolQuaternary ammonium

Properties

Molecular formula
C17H24N2O5S
Molar mass
368.45 g/mol
Exact mass
368.1406 Da
logP
1.69Crippen estimate
Polar surface area
88.8 Ų
H-bond donors / acceptors
1 / 7
Rotatable bonds
7
Double bonds
EE/Z, in SMILES 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
7431-77-8
SMILES
C[N+](C)(C)CCOC(=O)/C=C/C1=CC(=C(C(=C1)OC)O)OC.C(#N)[S-]
InChIKey
YLELSNOPYHTYTB-UHFFFAOYSA-N
InChI
InChI=1S/C16H23NO5.CHNS/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5;2-1-3/h6-7,10-11H,8-9H2,1-5H3;3H

Weigh it out

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

Work with Sinapine thiocyanate

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Thiocyanic acid463-56-9Parent compound Sodium thiocyanate540-72-7Salt Ammonium thiocyanate1762-95-4Salt Copper(I) thiocyanate1111-67-7Salt Potassium thiocyanate333-20-0Salt Barium thiocyanate2092-17-3Salt Cobalt(II) thiocyanate3017-60-5Salt Mercury(II) thiocyanate592-85-8Salt Lead(II) thiocyanate592-87-0Salt Silver thiocyanate1701-93-5Salt Calcium thiocyanate2092-16-2Salt 1-Butyl-3-methylimidazolium thiocyanate344790-87-0Salt

Similar compounds

Sinapinic acid530-59-646 % similar Phenylethyl 3-methylcaffeate71835-85-345 % similar Ethyl ferulate4046-02-042 % similar Coniferyl ferulate63644-62-242 % similar 3-Bromo-4-hydroxy-5-methoxycinnamic acid6948-33-039 % similar Methyl ferulate2309-07-138 % similar 3′,6-Disinapoylsucrose139891-98-837 % similar Syringaldehyde134-96-336 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook