Sulforaphene
precursor
Showing entry for Sulforaphene
Identification
- PhytoHub ID
- PHUB001900
- Name
- Sulforaphene
- Systematic Name
- (1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene
- Synonyms
- Raphanin
- CAS Number
- 592-95-0
- Average Mass
- 175.26
- Monoisotopic Mass
- 175.012556262
- Chemical Formula
- C6H9NOS2
- IUPAC Name
- (1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene
- InChI Key
- QKGJFQMGPDVOQE-HWKANZROSA-N
- InChI Identifier
InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
- SMILES
CS(=O)\C=C\CCN=C=S
- Structure
Structure for Sulforaphene
Calculated Properties
- Solubility (ALOGPS)
- 1.89e+00 g/l
- LogS (ALOGPS)
- -1.97
- LogP (ALOGPS)
- 1.62
- Hydrogen Acceptors
- 2
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 4
- Polar Surface Area
- 29.43
- Refractivity
- 49.69859999999999
- Polarizability
- 18.123430819545092
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- 0.6645165418591774
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 0
- Rule of Five
- Yes
- Bioavailability
- Yes
- Ghose Filter
- No
- Veber's Rule
- Yes
- MDDR-like Rule
- No
External Links
No external links
Taxonomy as Food Phytochemical
- Family
- N-containing compounds
- Class
- Isothiocyanates
- Sub-class
- Not Available
Taxonomy as Metabolite
- Metabolite Family
- N-containing compound metabolites
- Metabolite Class
- Glucosinolate and isothiocyanate metabolites
- Metabolite Sub-class
- Not Available
Taxonomy of its Food Phytochemical Precursor(s)
| Food Phytochemical | Family | Class | Sub-class | |
|---|---|---|---|---|
| Glucoraphenin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Spectra from Phytohub
Food Sources
Food Sources of its Food Phytochemical(s)
Role as Biomarker of intake
No roles as Biomarker of intake found