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Sulforaphane
CAS: 4478-93-7 | C6H11NOS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4478-93-7
Molecular Formula:
C6H11NOS2
Molecular Mass:
177.29 g/mol
Names and Synonyms:
Sulforaphane
Butane, 1-isothiocyanato-4-(methylsulfinyl)-
Isothiocyanic acid, 4-(methylsulfinyl)butyl ester
Sulforaphan
1-Isothiocyanato-4-(methylsulfinyl)butane
Sulforaphane
4-Methylsulfinylbutyl isothiocyanate
Detoxophane
BroccoPhane
Identifiers:
SMILES:
CS(=O)CCCCN=C=S
InChI:
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
Key Properties
Boiling Point
125-135 °C @ Press: 0.01 Torr
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 | 177.29 g/mol | CAS Common Chemistry |
| 177.294 g/mol | RDKit | |
| 177.028205972 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sulforaphane | CAS Common Chemistry |
| Boiling Point | 125-135 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S(C)CCCCN=C=S | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SUVMJBTUFCVSAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sulforaphane | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 1.2479 | RDKit |
| Molar Refractivity | 48.06040000000003 | RDKit |
