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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:39:11 UTC

Update Date

2023-02-21 17:27:44 UTC

HMDB ID

HMDB0040116

Secondary Accession Numbers

HMDB40116

Metabolite Identification

Common Name

(±)-2-Butylthiazolidine

Description

(±)-2-Butylthiazolidine belongs to the class of organic compounds known as thiazolidines. These are heterocyclic compounds containing a five-member saturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms. Based on a literature review very few articles have been published on (±)-2-Butylthiazolidine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₇H₁₅NS

Average Molecular Weight

145.266

Monoisotopic Molecular Weight

145.092520175

IUPAC Name

2-butyl-1,3-thiazolidine

Traditional Name

2-butyl-1,3-thiazolidine

CAS Registry Number

Not Available

SMILES

CCCCC1NCCS1

InChI Identifier

InChI=1S/C7H15NS/c1-2-3-4-7-8-5-6-9-7/h7-8H,2-6H2,1H3

InChI Key

BOOIWYNDUXYILL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as thiazolidines. These are heterocyclic compounds containing a five-member saturated aliphatic ring with one nitrogen atom, one sulfur atom, three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Thiazolidines

Direct Parent

Thiazolidines

Alternative Parents

Substituents

Thiazolidine
Azacycle
Dialkylthioether
Hemithioaminal
Thioether
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040116)
Cytoplasm (HMDB: HMDB0040116)

Source

Exogenous

Food

Food (HMDB: HMDB0040116)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0040116)

Biological role

Nutrient (HMDB: HMDB0040116)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	4.26 g/L	ALOGPS
logP	2.07	ALOGPS
logP	1.91	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	8.83	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	43.41 m³·mol⁻¹	ChemAxon
Polarizability	17.59 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	130.622	31661259
DarkChem	[M-H]-	127.649	31661259
DeepCCS	[M+H]+	140.145	30932474
DeepCCS	[M-H]-	138.039	30932474
DeepCCS	[M-2H]-	173.831	30932474
DeepCCS	[M+Na]+	148.7	30932474
AllCCS	[M+H]+	130.0	32859911
AllCCS	[M+H-H2O]+	125.6	32859911
AllCCS	[M+NH4]+	134.1	32859911
AllCCS	[M+Na]+	135.3	32859911
AllCCS	[M-H]-	137.3	32859911
AllCCS	[M+Na-2H]-	139.6	32859911
AllCCS	[M+HCOO]-	142.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-2-Butylthiazolidine	CCCCC1NCCS1	1711.3	Standard polar	33892256
(??)-2-Butylthiazolidine	CCCCC1NCCS1	1186.2	Standard non polar	33892256
(??)-2-Butylthiazolidine	CCCCC1NCCS1	1241.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(±)-2-Butylthiazolidine,1TMS,isomer #1	CCCCC1SCCN1[Si](C)(C)C	1426.6	Semi standard non polar	33892256
(±)-2-Butylthiazolidine,1TMS,isomer #1	CCCCC1SCCN1[Si](C)(C)C	1371.0	Standard non polar	33892256
(±)-2-Butylthiazolidine,1TBDMS,isomer #1	CCCCC1SCCN1[Si](C)(C)C(C)(C)C	1659.6	Semi standard non polar	33892256
(±)-2-Butylthiazolidine,1TBDMS,isomer #1	CCCCC1SCCN1[Si](C)(C)C(C)(C)C	1587.3	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-Butylthiazolidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9200000000-f1e01e3e7e3e8153c036	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-2-Butylthiazolidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Butylthiazolidine 10V, Positive-QTOF	splash10-0002-0900000000-9f7d76bb53b235327f6d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Butylthiazolidine 20V, Positive-QTOF	splash10-0002-1900000000-53733bd9946a11b554a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Butylthiazolidine 40V, Positive-QTOF	splash10-052f-9000000000-7f4a8b0cb2cc38bf7913	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Butylthiazolidine 10V, Negative-QTOF	splash10-00kf-1900000000-66b128fe74d78a6390a7	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Butylthiazolidine 20V, Negative-QTOF	splash10-0a7i-9400000000-97a6b86aa6f7f01829c3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Butylthiazolidine 40V, Negative-QTOF	splash10-053r-9100000000-237e37210d56d6c31c07	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Butylthiazolidine 10V, Positive-QTOF	splash10-0002-1900000000-c5a87167b7c1e957828f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Butylthiazolidine 20V, Positive-QTOF	splash10-0002-9600000000-4007968943b94f40f0be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Butylthiazolidine 40V, Positive-QTOF	splash10-05mo-9100000000-cf380158fba7826656d1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Butylthiazolidine 10V, Negative-QTOF	splash10-0006-1900000000-634c687e51d0c469578c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Butylthiazolidine 20V, Negative-QTOF	splash10-052f-9600000000-7e2c89fecf7f180b55a1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-2-Butylthiazolidine 40V, Negative-QTOF	splash10-00di-9000000000-7a205f858a0501aa9f38	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019803

KNApSAcK ID

Not Available

Chemspider ID

129907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

147326

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (±)-2-Butylthiazolidine (HMDB0040116)

MOL for HMDB0040116 ((±)-2-Butylthiazolidine)

3D MOL for HMDB0040116 ((±)-2-Butylthiazolidine)

3D SDF for HMDB0040116 ((±)-2-Butylthiazolidine)

3D-SDF for HMDB0040116 ((±)-2-Butylthiazolidine)

PDB for HMDB0040116 ((±)-2-Butylthiazolidine)

3D PDB for HMDB0040116 ((±)-2-Butylthiazolidine)

SMILES for HMDB0040116 ((±)-2-Butylthiazolidine)

INCHI for HMDB0040116 ((±)-2-Butylthiazolidine)

Structure for HMDB0040116 ((±)-2-Butylthiazolidine)

3D Structure for HMDB0040116 ((±)-2-Butylthiazolidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra