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Showing NP-Card for (2-Furanylmethyl) methyl disulfide (NP0048596)

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Record Information
Version2.0
Created at2022-03-17 20:58:58 UTC
Updated at2022-03-17 20:58:58 UTC
NP-MRD IDNP0048596
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2-Furanylmethyl) methyl disulfide
Description(2-Furanylmethyl) methyl disulfide, also known as 2-((methyldithio)methyl)-furan or 2-furfurylmethyl-disulphide, belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom (2-Furanylmethyl) methyl disulfide is an extremely weak basic (essentially neutral) compound (based on its pKa) (2-Furanylmethyl) methyl disulfide is an alliaceous, coffee, and fishy tasting compound. Outside of the human body, (2-Furanylmethyl) methyl disulfide has been detected, but not quantified in, a few different foods, such as cereals and cereal products, coffee and coffee products, and fats and oils. This could make (2-furanylmethyl) methyl disulfide a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048596 ((2-Furanylmethyl) methyl disulfide)


  Mrv0541 05061309212D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
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3D MOL for NP0048596 ((2-Furanylmethyl) methyl disulfide)

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3D SDF for NP0048596 ((2-Furanylmethyl) methyl disulfide)

  Mrv0541 05061309212D          

  9  9  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048596

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSSCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3

> <INCHI_KEY>
CLSLQQCDHOZMDT-UHFFFAOYSA-N

> <FORMULA>
C6H8OS2

> <MOLECULAR_WEIGHT>
160.257

> <EXACT_MASS>
160.001656258

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
16.6241512331808

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(methyldisulfanyl)methyl]furan

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.8804497263333335

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2975576489248177

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
44.2333

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(methyldisulfanyl)methyl]furan

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048596 ((2-Furanylmethyl) methyl disulfide)
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PDB for NP0048596 ((2-Furanylmethyl) methyl disulfide)
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      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0      -0.274   5.930   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
CONECT    1    8                                                            
CONECT    2    3    4                                                       
CONECT    3    2    6                                                       
CONECT    4    2    7                                                       
CONECT    5    6    9                                                       
CONECT    6    3    5    7                                                  
CONECT    7    4    6                                                       
CONECT    8    1    9                                                       
CONECT    9    5    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END

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3D PDB for NP0048596 ((2-Furanylmethyl) methyl disulfide)
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SMILES for NP0048596 ((2-Furanylmethyl) methyl disulfide)
CSSCC1=CC=CO1
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INCHI for NP0048596 ((2-Furanylmethyl) methyl disulfide)
InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3
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View in JSmol
Synonyms
ValueSource
(2-Furanylmethyl) methyl disulphideGenerator
2-((Methyldithio)methyl)-furanHMDB
2-((Methyldithio)methyl)furanHMDB
2-(Methyldithiomethyl)furan, 9ci, 8ciHMDB
2-Furfuryl methyl disulfideHMDB
2-Furfurylmethyl-disulphideHMDB
2-[(Methyldisulfanyl)methyl]furanHMDB
2-[(Methyldithio)methyl]-furanHMDB
2-[(Methyldithio)methyl]furanHMDB
FEMA 3362HMDB
Furfuryl methyl disulfideHMDB
Furfuryl methyl disulphideHMDB
Methyl 2-furylmethyl disulfideHMDB
Methyl furfuryl disulfideHMDB
2-[(Methyldisulphanyl)methyl]furanGenerator
Chemical FormulaC6H8OS2
Average Mass160.2570 Da
Monoisotopic Mass160.00166 Da
IUPAC Name2-[(methyldisulfanyl)methyl]furan
Traditional Name2-[(methyldisulfanyl)methyl]furan
CAS Registry Number57500-00-2
SMILES
CSSCC1=CC=CO1
InChI Identifier
InChI=1S/C6H8OS2/c1-8-9-5-6-3-2-4-7-6/h2-4H,5H2,1H3
InChI KeyCLSLQQCDHOZMDT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Dialkyldisulfide
    • 

  • Organic disulfide
    • 

  • Oxacycle
    • 

  • Sulfenyl compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP1.94ALOGPS
logP1.88ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.23 m³·mol⁻¹ChemAxon
Polarizability16.62 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0036807  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB015753  
KNApSAcK IDNot Available
Chemspider ID55965  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62131  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available