PhytoHub: Showing entry for 1-Cyano-4,5-epithiopentane

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

Similar Structures

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 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
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

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Showing entry for 1-Cyano-4,5-epithiopentane