4-(Α-L-Rhamnosyloxy)Benzyl Isothiocyanate

CAS: 73255-40-0 | C14H17NO5S

Loading 3D structure...

CAS Registry Number: 73255-40-0

Molecular Formula: C14H17NO5S

Molecular Mass: 311.36 g/mol

4-(Α-L-Rhamnosyloxy)Benzyl Isothiocyanate

α-L-Mannopyranoside, 4-(isothiocyanatomethyl)phenyl 6-deoxy-

4-(Isothiocyanatomethyl)phenyl 6-deoxy-α-L-mannopyranoside

4-(α-L-Rhamnosyloxy)benzyl isothiocyanate

Moringin

C[C@@H]1O[C@@H](Oc2ccc(CN=C=S)cc2)[C@H](O)[C@H](O)[C@H]1O

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

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	311.36 g/mol	CAS Common Chemistry
	311.359 g/mol	RDKit
	311.082743644 g/mol	RDKit
Canonical SMILES	S=C=NCC1=CC=C(OC2OC(C)C(O)C(O)C2O)C=C1	CAS Common Chemistry
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	CAS Common Chemistry
InChI Key	InChIKey=QAZIHHJTZPNRCM-CNJBRALLSA-N	CAS Common Chemistry
Name	4-(α-L-Rhamnosyloxy)benzyl isothiocyanate	CAS Common Chemistry
Heavy Atom Count	21	RDKit
Hydrogen Bond Acceptors	7	RDKit
Hydrogen Bond Donors	3	RDKit
Rotatable Bonds	4	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	91.51 Å²	RDKit
LogP	0.49569999999999986	RDKit
Molar Refractivity	78.15540000000003	RDKit