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Molecule
Sulforaphane
CAS: 4478-93-7 · C6H11NOS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4478-93-7
- Molecular Formula
- C6H11NOS2
- Molecular Mass
- 177.29 g/mol
Identifiers
CAS Registry Number
4478-93-7
SMILES
CS(=O)CCCCN=C=S
InChI Key
SUVMJBTUFCVSAD-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
Names and Synonyms
- Sulforaphane Common Name
- Butane, 1-isothiocyanato-4-(methylsulfinyl)- Synonym
- Isothiocyanic acid, 4-(methylsulfinyl)butyl ester Synonym
- Sulforaphan Synonym
- 1-Isothiocyanato-4-(methylsulfinyl)butane Synonym
- Sulforaphane Synonym
- 4-Methylsulfinylbutyl isothiocyanate Synonym
- Detoxophane Synonym
- BroccoPhane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.29 g/mol | CAS Common Chemistry |
| 177.294 g/mol | RDKit | |
| 177.28 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sulforaphane | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 177.028205972 g/mol | RDKit |
| Boiling Point | 125-135 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 177.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11NOS2.
