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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:48:50 UTC
Update Date2021-10-13 06:44:12 UTC
HMDB IDHMDB0034882
Secondary Accession Numbers
  • HMDB34882
Metabolite Identification
Common Name5-Acetyl-2,3-dihydro-1,4-thiazine
Description5-Acetyl-2,3-dihydro-1,4-thiazine belongs to the class of organic compounds known as 1,4-thiazines. These are organic compounds containing 1,4-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 4 respectively, as well as two double bonds. 5-Acetyl-2,3-dihydro-1,4-thiazine is a cooked, nutty, and roasted tasting compound. Based on a literature review very few articles have been published on 5-Acetyl-2,3-dihydro-1,4-thiazine.
Structure
Data?1563862629
Synonyms
ValueSource
1-(3,4-dihydro-2H-1,4-Thiazin-5-yl)ethanone, 9ciHMDB
5-Acetyl-3,4-dihydro-2H-1,4-thiazineHMDB
Chemical FormulaC6H9NOS
Average Molecular Weight143.207
Monoisotopic Molecular Weight143.040484605
IUPAC Name1-(3,4-dihydro-2H-1,4-thiazin-5-yl)ethan-1-one
Traditional Name1-(5,6-dihydro-4H-1,4-thiazin-3-yl)ethanone
CAS Registry Number164524-93-0
SMILES
CC(=O)C1=CSCCN1
InChI Identifier
InChI=1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3
InChI KeyYJSKAAVPUSXIPL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,4-thiazines. These are organic compounds containing 1,4-thiazine, a six-member ring with a nitrogen and a sulfur atoms in ring positions 1 and 4 respectively, as well as two double bonds.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassThiazines
Sub Class1,4-thiazines
Direct Parent1,4-thiazines
Alternative Parents
Substituents
  • Para-thiazine
  • Vinylogous thioester
  • Alpha-aminoketone
  • Ketone
  • Thioenolether
  • Secondary aliphatic amine
  • Enamine
  • Azacycle
  • Secondary amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point171 - 172 °CNot Available
Boiling Point259.00 to 319.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility361200 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.077 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.5 g/LALOGPS
logP10(0.36) g/LALOGPS
logP10(-0.058) g/LChemAxon
logS10(-1.1) g/LALOGPS
pKa (Strongest Basic)3.02ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.33 m³·mol⁻¹ChemAxon
Polarizability14.72 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.34831661259
DarkChem[M-H]-124.67831661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udl-8900000000-5be49bf0f67c13687f952017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine 10V, Positive-QTOFsplash10-0006-0900000000-5096afc8102b9e917eba2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine 20V, Positive-QTOFsplash10-0f96-6900000000-c8fc588b40c10a1ee0272016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine 40V, Positive-QTOFsplash10-0k9t-9400000000-b7d234a424d38d0387b12016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine 10V, Negative-QTOFsplash10-0006-2900000000-a28d31ad7a4bdcf153a42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine 20V, Negative-QTOFsplash10-00lu-9300000000-7a3adda6de1e2d5217212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine 40V, Negative-QTOFsplash10-0a4i-9000000000-5c2e2aa353f2bd20f1ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine 10V, Negative-QTOFsplash10-0006-0900000000-16d04a7d87e9412f78a02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine 20V, Negative-QTOFsplash10-0006-7900000000-02e600597a14fc7c5a9c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine 40V, Negative-QTOFsplash10-053r-9000000000-0bc2d6dfb158f508c32c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine 10V, Positive-QTOFsplash10-0006-0900000000-fd0db62e192fdee914562021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine 20V, Positive-QTOFsplash10-0006-9700000000-036c17b495c5258326e02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Acetyl-2,3-dihydro-1,4-thiazine 40V, Positive-QTOFsplash10-0006-9000000000-35b9864c0e8ff03531a72021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB013457
KNApSAcK IDNot Available
Chemspider ID459257
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526853
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1583971
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .