Showing Compound Thiiranepropanenitrile (FDB017819)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:20 UTC

Update date

2019-11-26 03:15:17 UTC

Primary ID

FDB017819

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Thiiranepropanenitrile

Description

Thiiranepropanenitrile belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom. Thiiranepropanenitrile has been detected, but not quantified in, brassicas. This could make thiiranepropanenitrile a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Thiiranepropanenitrile.

CAS Number

54096-45-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
(+-)-ThIIranepropanenitrile	HMDB
1-cyano-3,4-Epithiobutane	HMDB, MeSH
4,5-epithio-Valeronitrile	HMDB
4,5-Epithiovaleronitrile	HMDB
cyano-3,4-EPITHIOBUTANE	HMDB
Thiiranepropanenitrile, 9ci	HMDB
Thiiranepropanenitrile	MeSH
1-Cyano-3,4-epithiobutane, (+-)-isomer	MeSH
1-Cyano-3,4-epithiobutane	db_source
4,5-Epithio-valeronitrile	HMDB
CYANO-3,4-EPITHIOBUTANE	biospider
ThIIranepropanenitrile, (+-)-	biospider
Thiiranepropanenitrile, 9CI	db_source
Valeronitrile, 4,5-epithio-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	6.11 g/L	ALOGPS
logP	1.28	ALOGPS
logP	0.63	ChemAxon
logS	-1.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	31.49 m³·mol⁻¹	ChemAxon
Polarizability	12.09 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C5H7NS

IUPAC name

3-(thiiran-2-yl)propanenitrile

InChI Identifier

InChI=1S/C5H7NS/c6-3-1-2-5-4-7-5/h5H,1-2,4H2

InChI Key

ZAGXORSINWAUSP-UHFFFAOYSA-N

Isomeric SMILES

N#CCCC1CS1

Average Molecular Weight

113.181

Monoisotopic Molecular Weight

113.029919919

Classification

Description

Belongs to the class of organic compounds known as thiiranes. These are heterocyclic compounds containing a saturated three-member ring with two carbon atoms and one sulfur atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiiranes

Sub Class

Not Available

Direct Parent

Thiiranes

Alternative Parents

Substituents

Dialkylthioether
Thioether
Thiirane
Nitrile
Carbonitrile
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 53.06%; H 6.23%; N 12.38%; S 28.33%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Thiiranepropanenitrile, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0aou-9000000000-862f9d1b5643b1e62c1d	Spectrum
Predicted GC-MS	Thiiranepropanenitrile, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-5900000000-630558ff62e79adfa42a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gba-9000000000-2eb1f3579149a3a94842	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9000000000-8671d726670e595180a6	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-5900000000-866f1dcfabc07a362026	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-9800000000-b658c088508d546b6cfc	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-b73450c689ba060b0999	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-3900000000-514aa2082b9b1fbdcd86	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-9600000000-77d932d60f52f56b0274	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r5-9100000000-f8e17f0fafe9de9e5a30	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-9800000000-c897a78892d98fa0d444	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0gx3-9100000000-d11e7650bdee3bd81aa1	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fr6-9000000000-d70c3b1494a9cc5af3bb	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

90879

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

100582

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38460

CRC / DFC (Dictionary of Food Compounds) ID

CXS98-T:LBF13-A

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Thiiranepropanenitrile (FDB017819)

Structure for FDB017819 (Thiiranepropanenitrile)