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Showing NP-Card for 5-Acetyl-2,3-dihydro-1,4-thiazine (NP0337614)

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Record Information
Version2.0
Created at2024-09-11 11:37:14 UTC
Updated at2024-09-11 11:37:14 UTC
NP-MRD IDNP0337614
Secondary Accession NumbersNone
Natural Product 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
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MOLSDFPDBSMILESInChI

MOL for NP0337614 (5-Acetyl-2,3-dihydro-1,4-thiazine)


  Mrv0541 05061308072D          

  9  9  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
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3D MOL for NP0337614 (5-Acetyl-2,3-dihydro-1,4-thiazine)

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3D SDF for NP0337614 (5-Acetyl-2,3-dihydro-1,4-thiazine)

  Mrv0541 05061308072D          

  9  9  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337614

> <DATABASE_NAME>
NP-MRD

> <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_KEY>
YJSKAAVPUSXIPL-UHFFFAOYSA-N

> <FORMULA>
C6H9NOS

> <MOLECULAR_WEIGHT>
143.207

> <EXACT_MASS>
143.040484605

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.722719128958435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(3,4-dihydro-2H-1,4-thiazin-5-yl)ethan-1-one

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.05848962199999966

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.0185072184694164

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
40.3253

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5,6-dihydro-4H-1,4-thiazin-3-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337614 (5-Acetyl-2,3-dihydro-1,4-thiazine)
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PDB for NP0337614 (5-Acetyl-2,3-dihydro-1,4-thiazine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    8  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    3    7                                                       
CONECT    3    2    9                                                       
CONECT    4    6    9                                                       
CONECT    5    1    6    8                                                  
CONECT    6    4    5    7                                                  
CONECT    7    2    6                                                       
CONECT    8    5                                                            
CONECT    9    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0337614 (5-Acetyl-2,3-dihydro-1,4-thiazine)
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SMILES for NP0337614 (5-Acetyl-2,3-dihydro-1,4-thiazine)
CC(=O)C1=CSCCN1
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INCHI for NP0337614 (5-Acetyl-2,3-dihydro-1,4-thiazine)
InChI=1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3
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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 Mass143.2070 Da
Monoisotopic Mass143.04048 Da
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 NumberNot Available
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
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
HMDB IDHMDB0034882  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
Good Scents IDNot Available
References
General ReferencesNot Available