1-Cyano-4,5-epithiopentane
precursor
Showing entry for 1-Cyano-4,5-epithiopentane
Identification
- PhytoHub ID
- PHUB003041
- Name
- 1-Cyano-4,5-epithiopentane
- Systematic Name
- Not Available
- Synonyms
- CETPEnt
- CAS Number
- Not Available
- Average Mass
- 127.21
- Monoisotopic Mass
- 127.045570468
- Chemical Formula
- C6H9NS
- IUPAC Name
- 4-(thiiran-2-yl)butanenitrile
- InChI Key
- GWYOVZVXBRVBBE-UHFFFAOYNA-N
- InChI Identifier
InChI=1/C6H9NS/c7-4-2-1-3-6-5-8-6/h6H,1-3,5H2
- SMILES
N#CCCCC1CS1
- Structure
Structure for 1-Cyano-4,5-epithiopentane
Calculated Properties
- Solubility (ALOGPS)
- Not Available
- LogS (ALOGPS)
- Not Available
- LogP (ALOGPS)
- Not Available
- Hydrogen Acceptors
- 1
- Hydrogen Donors
- 0
- Rotatable Bond Count
- 3
- Polar Surface Area
- 23.79
- Refractivity
- 36.0908
- Polarizability
- 14.123270943173925
- 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 compounds
- Class
- Miscellaneous N-containing compounds
- Sub-class
- Miscellaneous N-containing compounds
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 | |
|---|---|---|---|---|
| Glucobrassicanapin | N-containing compounds | Glucosinolates | Not Available | Show Food Phytochemical |
Spectra from Online Resources
No spectra information available
Spectra from Phytohub
|
Food Sources
No food source information available
Food Sources of its Food Phytochemical(s)
| Food Phytochemical | Food Source | Food Source Group | |||
|---|---|---|---|---|---|
| Glucobrassicanapin | Capers | Herbs and Spices | Publications | Show | |
| Glucobrassicanapin | Horseradish | Herbs and Spices | Publications | Show | |
| Glucobrassicanapin | Mustard | Condiments and seasonings | Publications | Show | |
| Glucobrassicanapin | Swede (Rutabaga) | Vegetables, Root vegetables | Publications | Show | |
| Glucobrassicanapin | Turnip | Vegetables, Root vegetables | Publications | Show | |
| Glucobrassicanapin | Wasabi | Herbs and Spices | Publications | Show | |
| Glucobrassicanapin | 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 | ||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Glucobrassicanapin | 1-Cyano-4,5-epithiopentane | human | Not Available | Not Available | Not Available | Not Available | Not Available | C6H9NS | 127.045570468 |
Inter-Individual Variations in Metabolism
| Food Phytochemical | Metabolite | Effect | Value |
|---|