NP-MRD: Showing NP-Card for Bis(2,5-dimethyl-3-furanyl) disulfide (NP0338134)

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Record Information

Version

2.0

Created at

2024-09-11 13:58:57 UTC

Updated at

2024-09-11 13:58:58 UTC

NP-MRD ID

NP0338134

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Bis(2,5-dimethyl-3-furanyl) disulfide

Description

Bis(2,5-dimethyl-3-furanyl) disulfide, also known as 3,3'-dithiobis(2,5-dimethyl-furan or fema 3476, 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. Bis(2,5-dimethyl-3-furanyl) disulfide is an extremely weak basic (essentially neutral) compound (based on its pKa). Bis(2,5-dimethyl-3-furanyl) disulfide is a meaty tasting compound. Outside of the human body,.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05061308552D          

 16 17  0  0  0  0            999 V2000
   -1.8164    4.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -1.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7138    1.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5403    1.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    3.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0246   -0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8164    3.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2289    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039    2.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838    3.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103   -0.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190    1.7926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2545    1.0390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 12  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338134

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3

> <INCHI_KEY>
JDWCALSZHJBMIQ-UHFFFAOYSA-N

> <FORMULA>
C12H14O2S2

> <MOLECULAR_WEIGHT>
254.368

> <EXACT_MASS>
254.043521072

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
26.921115938325148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
3.652481283333333

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2453682466131646

> <JCHEM_POLAR_SURFACE_AREA>
26.28

> <JCHEM_REFRACTIVITY>
68.08579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

> <JCHEM_VEBER_RULE>
1

$$$$

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      -3.391   8.502   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667  -3.216   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.066   3.346   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.009   1.939   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.145   6.057   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.913  -0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.391   6.962   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.667  -1.676   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.161   4.592   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.103   0.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.621   4.592   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.437   0.693   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.636   6.057   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.579  -0.771   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -1.715   3.346   0.000  0.00  0.00           S+0
HETATM   16  S   UNK     0      -2.342   1.939   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    7   11                                                       
CONECT    6    8   12                                                       
CONECT    7    1    5   13                                                  
CONECT    8    2    6   14                                                  
CONECT    9    3   11   13                                                  
CONECT   10    4   12   14                                                  
CONECT   11    5    9   15                                                  
CONECT   12    6   10   16                                                  
CONECT   13    7    9                                                       
CONECT   14    8   10                                                       
CONECT   15   11   16                                                       
CONECT   16   12   15                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

View in JSmol

Synonyms

Value	Source
Bis(2,5-dimethyl-3-furanyl) disulphide	Generator
3,3'-Dithiobis(2,5-dimethyl-furan	HMDB
3,3'-Dithiobis(2,5-dimethylfuran)	HMDB
3,3'-Dithiobis[2,5-dimethyl-furan	HMDB
3,3'-Dithiobis[2,5-dimethylfuran], 9ci, 8ci	HMDB
Bis(2,5-dimethyl-3-furyl) disulfide	HMDB
FEMA 3476	HMDB
3-[(2,5-Dimethylfuran-3-yl)disulphanyl]-2,5-dimethylfuran	Generator

Chemical Formula

C₁₂H₁₄O₂S₂

Average Mass

254.3680 Da

Monoisotopic Mass

254.04352 Da

IUPAC Name

3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

Traditional Name

3-[(2,5-dimethylfuran-3-yl)disulfanyl]-2,5-dimethylfuran

CAS Registry Number

Not Available

SMILES

CC1=CC(SSC2=C(C)OC(C)=C2)=C(C)O1

InChI Identifier

InChI=1S/C12H14O2S2/c1-7-5-11(9(3)13-7)15-16-12-6-8(2)14-10(12)4/h5-6H,1-4H3

InChI Key

JDWCALSZHJBMIQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

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.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Heteroaromatic compounds

Sub Class

Not Available

Direct Parent

Heteroaromatic compounds

Alternative Parents

Substituents

Heteroaromatic compound
Furan
Organic disulfide
Oxacycle
Sulfenyl compound
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.28	ALOGPS
logP	3.65	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	-2.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.28 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	68.09 m³·mol⁻¹	ChemAxon
Polarizability	26.92 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0036167

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB015021

KNApSAcK ID

Not Available

Chemspider ID

557342

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

642117

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Bis(2,5-dimethyl-3-furanyl) disulfide (NP0338134)

MOL for NP0338134 (Bis(2,5-dimethyl-3-furanyl) disulfide)

3D MOL for NP0338134 (Bis(2,5-dimethyl-3-furanyl) disulfide)

3D SDF for NP0338134 (Bis(2,5-dimethyl-3-furanyl) disulfide)

3D-SDF for NP0338134 (Bis(2,5-dimethyl-3-furanyl) disulfide)

PDB for NP0338134 (Bis(2,5-dimethyl-3-furanyl) disulfide)

3D PDB for NP0338134 (Bis(2,5-dimethyl-3-furanyl) disulfide)

SMILES for NP0338134 (Bis(2,5-dimethyl-3-furanyl) disulfide)

INCHI for NP0338134 (Bis(2,5-dimethyl-3-furanyl) disulfide)

Structure for NP0338134 (Bis(2,5-dimethyl-3-furanyl) disulfide)

3D Structure for NP0338134 (Bis(2,5-dimethyl-3-furanyl) disulfide)