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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:48:50 UTC
Update Date2019-07-23 06:17:09 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 strong basic compound (based on its pKa). 5-Acetyl-2,3-dihydro-1,4-thiazine is a cooked, nutty, and roasted tasting compound. Outside of the human body,.
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

Source:

Biological location:

Role

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point171 - 172 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility11.5 g/LALOGPS
logP0.36ALOGPS
logP-0.058ChemAxon
logS-1.1ALOGPS
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
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udl-8900000000-5be49bf0f67c13687f95Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-5096afc8102b9e917ebaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0f96-6900000000-c8fc588b40c10a1ee027Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0k9t-9400000000-b7d234a424d38d0387b1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-2900000000-a28d31ad7a4bdcf153a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00lu-9300000000-7a3adda6de1e2d521721Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-5c2e2aa353f2bd20f1eeSpectrum
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 ID
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.. .