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Raphanin
CAS: 592-95-0 | C6H9NOS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
592-95-0
Molecular Formula:
C6H9NOS2
Molecular Mass:
175.28 g/mol
Names and Synonyms:
Raphanin
1-Butene, 4-isothiocyanato-1-(methylsulfinyl)-
Isothiocyanic acid, 4-(methylsulfinyl)-3-butenyl ester
Sulforaphen
4-Isothiocyanato-1-(methylsulfinyl)-1-butene
Sulforaphene
Raphanin
4-Methylsulfinylbut-3-enyl isothiocyanate
4-Methylsulfinyl-3-butenyl isothiocyanate
LFS 01
Identifiers:
SMILES:
CS(=O)C=CCCN=C=S
InChI:
InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3
Key Properties
Boiling Point
135 °C
CAS Common Chemistry
Spectral Data
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.28 g/mol | CAS Common Chemistry |
| 175.278 g/mol | RDKit | |
| 175.012555908 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Raphanin | CAS Common Chemistry |
| Boiling Point | 135 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(C=CCCN=C=S)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QKGJFQMGPDVOQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sulforaphene | CAS Common Chemistry |
| Raphanin | CAS Common Chemistry | |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 1.3715 | RDKit |
| Molar Refractivity | 47.71640000000002 | RDKit |
