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Showing NP-Card for 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] (NP0337302)

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Record Information
Version2.0
Created at2024-09-11 10:14:23 UTC
Updated at2024-09-11 10:14:23 UTC
NP-MRD IDNP0337302
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,3'-Dithiobis[4,5-dihydro-2-methylfuran]
Description3,3'-Dithiobis[4,5-dihydro-2-methylfuran], also known as bis(2-methyl-4,5-dihydro-3-furyl) disulfide, belongs to the class of organic compounds known as dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond. 3,3'-Dithiobis[4,5-dihydro-2-methylfuran] is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337302 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])


  Mrv0541 05061311192D          

 14 15  0  0  0  0            999 V2000
   -2.6563    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1735    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1735    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061    2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    2.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8410    2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084    2.3436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215    1.7916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
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3D MOL for NP0337302 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])

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3D SDF for NP0337302 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])

  Mrv0541 05061311192D          

 14 15  0  0  0  0            999 V2000
   -2.6563    3.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1735    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0688    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7610    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438    1.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5860    2.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    2.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1735    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061    2.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9889    2.0887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8410    2.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084    2.3436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7215    1.7916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337302

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(CCO1)SSC1=C(C)OCC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H2,1-2H3

> <INCHI_KEY>
KMPMFKJGGUSVMW-UHFFFAOYSA-N

> <FORMULA>
C10H14O2S2

> <MOLECULAR_WEIGHT>
230.347

> <EXACT_MASS>
230.043521072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.458015653244026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-methyl-4-[(2-methyl-4,5-dihydrofuran-3-yl)disulfanyl]-2,3-dihydrofuran

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
0.6021000846666662

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4988576120166455

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
67.39460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-[(2-methyl-4,5-dihydrofuran-3-yl)disulfanyl]-4,5-dihydrofuran

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337302 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])
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PDB for NP0337302 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])
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      -4.958   6.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.524   1.375   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.728   2.434   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.754   5.285   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.188   2.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.294   5.285   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.958   4.804   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.524   2.915   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.204   3.899   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -10.278   3.820   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.713   3.899   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0     -12.770   3.820   0.000  0.00  0.00           O+0
HETATM   13  S   UNK     0      -7.669   4.375   0.000  0.00  0.00           S+0
HETATM   14  S   UNK     0      -8.813   3.344   0.000  0.00  0.00           S+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    5    9                                                       
CONECT    4    6   10                                                       
CONECT    5    3   11                                                       
CONECT    6    4   12                                                       
CONECT    7    1    9   11                                                  
CONECT    8    2   10   12                                                  
CONECT    9    3    7   13                                                  
CONECT   10    4    8   14                                                  
CONECT   11    5    7                                                       
CONECT   12    6    8                                                       
CONECT   13    9   14                                                       
CONECT   14   10   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

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3D PDB for NP0337302 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])
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SMILES for NP0337302 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])
CC1=C(CCO1)SSC1=C(C)OCC1
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INCHI for NP0337302 (3,3'-Dithiobis[4,5-dihydro-2-methylfuran])
InChI=1S/C10H14O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H2,1-2H3
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View in JSmol
Synonyms
ValueSource
Bis(2-methyl-4,5-dihydro-3-furyl) disulfideHMDB
5-Methyl-4-[(2-methyl-4,5-dihydrofuran-3-yl)disulphanyl]-2,3-dihydrofuranGenerator
Chemical FormulaC10H14O2S2
Average Mass230.3470 Da
Monoisotopic Mass230.04352 Da
IUPAC Name5-methyl-4-[(2-methyl-4,5-dihydrofuran-3-yl)disulfanyl]-2,3-dihydrofuran
Traditional Name2-methyl-3-[(2-methyl-4,5-dihydrofuran-3-yl)disulfanyl]-4,5-dihydrofuran
CAS Registry NumberNot Available
SMILES
CC1=C(CCO1)SSC1=C(C)OCC1
InChI Identifier
InChI=1S/C10H14O2S2/c1-7-9(3-5-11-7)13-14-10-4-6-12-8(10)2/h3-6H2,1-2H3
InChI KeyKMPMFKJGGUSVMW-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 dihydrofurans. Dihydrofurans are compounds containing a dihydrofuran moiety, which is a furan derivative with only one double bond.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDihydrofurans  
Sub ClassNot Available
Direct ParentDihydrofurans  
Alternative Parents
Substituents
  • Dihydrofuran
    • 

  • Organic disulfide
    • 

  • Oxacycle
    • 

  • Sulfenyl compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Organooxygen 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
logP2.75ALOGPS
logP0.6ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity67.39 m³·mol⁻¹ChemAxon
Polarizability23.46 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039670  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019299  
KNApSAcK IDNot Available
Chemspider ID458716  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound526180  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available