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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

2012-09-11 17:41:31 UTC

Update Date

2022-03-07 02:52:51 UTC

HMDB ID

HMDB0031186

Secondary Accession Numbers

HMDB31186

Metabolite Identification

Common Name

N-Nitrosothialdine

Description

N-Nitrosothialdine belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively. Based on a literature review a significant number of articles have been published on N-Nitrosothialdine.

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

C₆H₁₂N₂OS₂

Average Molecular Weight

192.302

Monoisotopic Molecular Weight

192.039104396

IUPAC Name

2,4,6-trimethyl-5-nitroso-1,3,5-dithiazinane

Traditional Name

2,4,6-trimethyl-5-nitroso-1,3,5-dithiazinane

CAS Registry Number

114375-58-5

SMILES

CC1SC(C)N(N=O)C(C)S1

InChI Identifier

InChI=1S/C6H12N2OS2/c1-4-8(7-9)5(2)11-6(3)10-4/h4-6H,1-3H3

InChI Key

HAKZNKDZKQNRNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3,5-dithiazinanes. These are cyclic compounds that contain a dithiazinane ring, which is a saturated heterocycle that consisting of one nitrogen atom, two sulfur atoms at the 1-,3-, and 5- position, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azacyclic compounds

Sub Class

Dithiazinanes

Direct Parent

1,3,5-dithiazinanes

Alternative Parents

Substituents

1,3,5-dithiazinane
Thioacetal
Organic n-nitroso compound
Organic nitroso compound
Dialkylthioether
Thioether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0031186)
Cytoplasm (HMDB: HMDB0031186)

Source

Endogenous

Endogenous (HMDB: HMDB0031186)

Exogenous

Food

Food (HMDB: HMDB0031186)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	79 °C	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	2.62 g/L	ALOGPS
logP	1.35	ALOGPS
logP	1.62	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Basic)	2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	51.7 m³·mol⁻¹	ChemAxon
Polarizability	19.46 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	141.623	31661259
DarkChem	[M-H]-	136.138	31661259
DeepCCS	[M+H]+	141.958	30932474
DeepCCS	[M-H]-	139.314	30932474
DeepCCS	[M-2H]-	175.726	30932474
DeepCCS	[M+Na]+	151.05	30932474
AllCCS	[M+H]+	135.8	32859911
AllCCS	[M+H-H2O]+	132.0	32859911
AllCCS	[M+NH4]+	139.3	32859911
AllCCS	[M+Na]+	140.3	32859911
AllCCS	[M-H]-	137.6	32859911
AllCCS	[M+Na-2H]-	139.1	32859911
AllCCS	[M+HCOO]-	140.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-Nitrosothialdine	CC1SC(C)N(N=O)C(C)S1	2069.1	Standard polar	33892256
N-Nitrosothialdine	CC1SC(C)N(N=O)C(C)S1	1425.7	Standard non polar	33892256
N-Nitrosothialdine	CC1SC(C)N(N=O)C(C)S1	1540.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-Nitrosothialdine GC-MS (Non-derivatized) - 70eV, Positive	splash10-06vr-9800000000-f30a144321559f5464e9	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Nitrosothialdine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-Nitrosothialdine 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 - N-Nitrosothialdine 10V, Positive-QTOF	splash10-0006-1900000000-75045a84891c05daa56c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nitrosothialdine 20V, Positive-QTOF	splash10-03di-1900000000-4bf9bac30febe596d782	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nitrosothialdine 40V, Positive-QTOF	splash10-08fr-9700000000-e12e8f5b93953fa8a3ec	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nitrosothialdine 10V, Negative-QTOF	splash10-001i-4900000000-2df992e0ea9f649454dd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nitrosothialdine 20V, Negative-QTOF	splash10-0a4i-9100000000-a3a7d9bc4fdbc95d295e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nitrosothialdine 40V, Negative-QTOF	splash10-0a4i-9000000000-dce06caf8d37fa5d43a7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nitrosothialdine 10V, Negative-QTOF	splash10-0006-1900000000-16ae32a4019a649f2f83	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nitrosothialdine 20V, Negative-QTOF	splash10-0a4i-9200000000-6a164dcec81508e2ea81	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nitrosothialdine 40V, Negative-QTOF	splash10-0a4i-9000000000-bbff1048233ab8760b4d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nitrosothialdine 10V, Positive-QTOF	splash10-0006-0900000000-94edd5cfb8657847ad9f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nitrosothialdine 20V, Positive-QTOF	splash10-0006-0900000000-818c3588d35cb4f6bee8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-Nitrosothialdine 40V, Positive-QTOF	splash10-0c00-9100000000-a706f8bc5d1a91eff6c8	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart 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

FDB003206

KNApSAcK ID

Not Available

Chemspider ID

49470

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54779

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 N-Nitrosothialdine (HMDB0031186)

MOL for HMDB0031186 (N-Nitrosothialdine)

3D MOL for HMDB0031186 (N-Nitrosothialdine)

3D SDF for HMDB0031186 (N-Nitrosothialdine)

3D-SDF for HMDB0031186 (N-Nitrosothialdine)

PDB for HMDB0031186 (N-Nitrosothialdine)

3D PDB for HMDB0031186 (N-Nitrosothialdine)

SMILES for HMDB0031186 (N-Nitrosothialdine)

INCHI for HMDB0031186 (N-Nitrosothialdine)

Structure for HMDB0031186 (N-Nitrosothialdine)

3D Structure for HMDB0031186 (N-Nitrosothialdine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra