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Showing NP-Card for FEMA 3514 (NP0086359)

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Record Information
Version2.0
Created at2022-04-29 06:39:56 UTC
Updated at2022-04-29 06:39:56 UTC
NP-MRD IDNP0086359
Secondary Accession NumbersNone
Natural Product Identification
Common NameFEMA 3514
Description1,8-Octanedithiol, also known as 1,8-dimercaptooctane or fema 3514, belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,8-Octanedithiol is an extremely weak basic (essentially neutral) compound (based on its pKa). 1,8-Octanedithiol is an earthy, meaty, and mushroom tasting compound. FEMA 3514 is found in Flavouring material for soups and meat products. Outside of the human body,.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0086359 (FEMA 3514)


  Mrv0541 05061311462D          

 10  9  0  0  0  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for NP0086359 (FEMA 3514)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
   -2.3945    3.1177    0.5656 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2670    1.7844   -0.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847    0.4141    0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    0.2146   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.1667    0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -1.4226    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -0.4601    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8976   -0.7629    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304   -0.6779   -1.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    0.9924   -1.6556 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3611    2.6689    1.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3471    1.8718   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1701    1.9316   -1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3866   -0.3265   -0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955    0.3044    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1247    0.3529   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7450    0.9586    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1129   -1.3293    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4716   -1.8891   -0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984   -2.4527    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7638   -1.3820   -1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2577    0.5901    0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3403   -0.4545    1.8298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5962   -0.1451    1.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0768   -1.8203    0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856   -1.3955   -1.6636 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -0.8153   -1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109    1.2988   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
M  END
Download

3D SDF for NP0086359 (FEMA 3514)


  Mrv0541 05061311462D          

 10  9  0  0  0  0            999 V2000
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8263    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0086359

> <DATABASE_NAME>
NP-MRD

> <SMILES>
SCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2

> <INCHI_KEY>
PGTWZHXOSWQKCY-UHFFFAOYSA-N

> <FORMULA>
C8H18S2

> <MOLECULAR_WEIGHT>
178.359

> <EXACT_MASS>
178.084991956

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
22.769035602666577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
octane-1,8-dithiol

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.6496567813333334

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.501853935437056

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.89979394410862

> <JCHEM_PKA_STRONGEST_BASIC>
-9.559569384561357

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.5248

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octane-1,8-dithiol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0086359 (FEMA 3514)

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PDB for NP0086359 (FEMA 3514)
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       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.208   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    9  S   UNK     0      10.876   0.770   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0      -1.127   0.000   0.000  0.00  0.00           S+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END

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3D PDB for NP0086359 (FEMA 3514)
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SMILES for NP0086359 (FEMA 3514)
SCCCCCCCCS
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INCHI for NP0086359 (FEMA 3514)
InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
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View in JSmol
Synonyms
ValueSource
1,8-DimercaptooctaneHMDB
1,8-OctamethylenedithiolHMDB
FEMA 3514HMDB
NanoThinks(TM) thio8HMDB
Octamethylene dimercaptanHMDB
Octane-1,8-dithiolHMDB
1,8-OctanedithiolMeSH
Chemical FormulaC8H18S2
Average Mass178.3590 Da
Monoisotopic Mass178.08499 Da
IUPAC Nameoctane-1,8-dithiol
Traditional Nameoctane-1,8-dithiol
CAS Registry NumberNot Available
SMILES
SCCCCCCCCS
InChI Identifier
InChI=1S/C8H18S2/c9-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2
InChI KeyPGTWZHXOSWQKCY-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Flavouring material for soups and meat products-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThiols  
Sub ClassAlkylthiols  
Direct ParentAlkylthiols  
Alternative Parents
Substituents
  • Alkylthiol
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.63ALOGPS
logP3.65ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)9.9ChemAxon
pKa (Strongest Basic)-9.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity54.52 m³·mol⁻¹ChemAxon
Polarizability22.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040348  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB020073  
KNApSAcK IDNot Available
Chemspider ID13838  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14493  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available