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Molecule
4-(Α-L-Rhamnosyloxy)Benzyl Isothiocyanate
CAS: 73255-40-0 · C14H17NO5S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 73255-40-0
- Molecular Formula
- C14H17NO5S
- Molecular Mass
- 311.36 g/mol
Identifiers
CAS Registry 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
InChI Key
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
Names and Synonyms
- 4-(Α-L-Rhamnosyloxy)Benzyl Isothiocyanate Synonym
- α-L-Mannopyranoside, 4-(isothiocyanatomethyl)phenyl 6-deoxy- Synonym
- 4-(Isothiocyanatomethyl)phenyl 6-deoxy-α-L-mannopyranoside Synonym
- 4-(α-L-Rhamnosyloxy)benzyl isothiocyanate Synonym
- Moringin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.36 g/mol | CAS Common Chemistry |
| 311.359 g/mol | RDKit | |
| 311.352 g/mol | chempirical lib | |
| 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 Ų | RDKit |
| LogP | 0.49569999999999986 | RDKit |
| 0.4957 | RDKit | |
| Molar Refractivity | 78.15540000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 311.082743644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 311.36 g/mol. Edit any field — others recompute live.
