1-Cyano-3,4-epithiobutane
precursor
Showing entry for 1-Cyano-3,4-epithiobutane
Identification
- PhytoHub ID
- PHUB003040
- Name
- 1-Cyano-3,4-epithiobutane
- Systematic Name
- Not Available
- Synonyms
- CETB
- CAS Number
- Not Available
- Average Mass
- 113.18
- Monoisotopic Mass
- 113.029920403
- Chemical Formula
- C5H7NS
- IUPAC Name
- 3-(thiiran-2-yl)propanenitrile
- InChI Key
- ZAGXORSINWAUSP-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2
- SMILES
N#CCCC1CS1
- Structure
Structure for 1-Cyano-3,4-epithiobutane
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 2
- Polar Surface Area
- 23.79
- Refractivity
- 31.489800000000002
- Polarizability
- 12.089274120694412
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- Not Available
- pKa (strongest acidic)
- Not Available
- Number of Rings
- 1
- 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 compound metabolites
- Class
- Miscellaneous N-containing compound metabolites
- Sub-class
- Unspecified
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 | |
|---|---|---|---|---|
| Gluconapin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Spectra from Phytohub
| Spectrum Type | Instrument Type | Ion Mode | Collision Energy Level | View | Peaks | |
|---|---|---|---|---|---|---|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Gluconapin | Broccoli | Vegetables, Cabbages | Publications | Show | |
| Gluconapin | Brussel sprouts | Vegetables, Cabbages | Publications | Show | |
| Gluconapin | Cabbage, White | Vegetables, Cabbages | Publications | Show | |
| Gluconapin | Cabbage, red | Vegetables, Cabbages | Publications | Show | |
| Gluconapin | Capers | Herbs and Spices | Publications | Show | |
| Gluconapin | Horseradish | Herbs and Spices | Publications | Show | |
| Gluconapin | Mustard | Condiments and seasonings | Publications | Show | |
| Gluconapin | Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show | |
| Gluconapin | Turnip | Vegetables, Root vegetables | Publications | Show | |
| Gluconapin | Wasabi | Herbs and Spices | Publications | Show | |
| Gluconapin | pak-choi | Vegetables, Cabbages | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
| Food Phytochemical | Metabolite | Species | Biofluids | Origin | TMax | CMax | Urinary Excretion | Formula | Monoisotopic mass | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Gluconapin | 1-Cyano-3,4-epithiobutane | human | Not Available | Not Available | Not Available | Not Available | Not Available | C5H7NS | 113.029920403 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|