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Showing NP-Card for 2-Vinyl-4H-1,3-dithiine (NP0048078)

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Record Information
Version2.0
Created at2022-03-17 20:50:44 UTC
Updated at2022-03-17 20:50:44 UTC
NP-MRD IDNP0048078
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Vinyl-4H-1,3-dithiine
Description2-Vinyl-4H-1,3-dithiine, also known as 2-vdtii or 4H-1,3-dithiin, 2-ethenyl, belongs to the class of organic compounds known as dithiins. Dithiins are compounds comprising a dithiin ring, which is an unsaturated six-member heterocycle containing four carbon atoms, two sulfur atoms and two double bonds. 2-Vinyl-4H-1,3-dithiine is possibly neutral. Outside of the human body, 2-Vinyl-4H-1,3-dithiine is found, on average, in the highest concentration within soft-necked garlics. 2-Vinyl-4H-1,3-dithiine has also been detected, but not quantified in, garlics and onion-family vegetables. This could make 2-vinyl-4H-1,3-dithiine a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048078 (2-Vinyl-4H-1,3-dithiine)


  Mrv0541 05061308082D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for NP0048078 (2-Vinyl-4H-1,3-dithiine)

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3D SDF for NP0048078 (2-Vinyl-4H-1,3-dithiine)

  Mrv0541 05061308082D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    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   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048078

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CC1SCC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2

> <INCHI_KEY>
XUKBDTUPIIADOP-UHFFFAOYSA-N

> <FORMULA>
C6H8S2

> <MOLECULAR_WEIGHT>
144.258

> <EXACT_MASS>
144.006741636

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.312353521216645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethenyl-2,4-dihydro-1,3-dithiine

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.374465655333333

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
43.2234

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenyl-2,4-dihydro-1,3-dithiine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048078 (2-Vinyl-4H-1,3-dithiine)
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PDB for NP0048078 (2-Vinyl-4H-1,3-dithiine)
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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   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   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   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  S   UNK     0       2.667   1.540   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    2    7    8                                                  
CONECT    7    4    6                                                       
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0048078 (2-Vinyl-4H-1,3-dithiine)
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SMILES for NP0048078 (2-Vinyl-4H-1,3-dithiine)
C=CC1SCC=CS1
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INCHI for NP0048078 (2-Vinyl-4H-1,3-dithiine)
InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2
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Synonyms
ValueSource
1-Ethyltridecyl 3-bromobenzoateHMDB
2-Ethenyl-4H-1,3-dithiinHMDB
2-Ethenyl-4H-1,3-dithiine, 9ciHMDB
2-VdtiiHMDB
2-Vinyl-(4H)-1,3-dithiineHMDB
2-Vinyl-4(H)-1,3-dithiinHMDB
2-Vinyl-4H-1,3-dithiinHMDB
2-Vinyl-4H-1,3-dithinHMDB
2-Vinyl-[4H]-1,3-dithinHMDB
3-Bromobenzoic acid, 3-pentadecyl esterHMDB
4H-1,3-Dithiin, 2-ethenylHMDB
Chemical FormulaC6H8S2
Average Mass144.2580 Da
Monoisotopic Mass144.00674 Da
IUPAC Name2-ethenyl-2,4-dihydro-1,3-dithiine
Traditional Name2-ethenyl-2,4-dihydro-1,3-dithiine
CAS Registry Number80028-57-5
SMILES
C=CC1SCC=CS1
InChI Identifier
InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2
InChI KeyXUKBDTUPIIADOP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium cepaFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium fistulosumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Allium sativumFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dithiins. Dithiins are compounds comprising a dithiin ring, which is an unsaturated six-member heterocycle containing four carbon atoms, two sulfur atoms and two double bonds.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDithiins  
Sub ClassNot Available
Direct ParentDithiins  
Alternative Parents
Substituents
  • 1,3-dithiin
    • 

  • Thioacetal
    • 

  • Thioenolether
    • 

  • Dialkylthioether
    • 

  • Thioether
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
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
logP2.1ALOGPS
logP2.37ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity43.22 m³·mol⁻¹ChemAxon
Polarizability15.31 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034901  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013480  
KNApSAcK IDNot Available
Chemspider ID117630  
KEGG Compound IDNot Available
BioCyc IDCPD-9295  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound133337  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available