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Showing NP-Card for 2-Methyl-3-furyl methylthiomethyl disulfide (NP0333901)

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Record Information
Version2.0
Created at2024-09-09 21:11:12 UTC
Updated at2024-09-09 21:11:12 UTC
NP-MRD IDNP0333901
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Methyl-3-furyl methylthiomethyl disulfide
DescriptionIt is used as a food additive.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333901 (2-Methyl-3-furyl methylthiomethyl disulfide)


  Mrv1533007131513502D          

 11 11  0  0  0  0            999 V2000
    0.3679    4.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    3.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    3.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    3.0278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    3.0278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.6153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
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3D MOL for NP0333901 (2-Methyl-3-furyl methylthiomethyl disulfide)

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3D SDF for NP0333901 (2-Methyl-3-furyl methylthiomethyl disulfide)

  Mrv1533007131513502D          

 11 11  0  0  0  0            999 V2000
    0.3679    4.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005    3.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    3.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    3.0278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    3.0278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.6153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSCSSC1=C(C)OC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10OS3/c1-6-7(3-4-8-6)11-10-5-9-2/h3-4H,5H2,1-2H3

> <INCHI_KEY>
WQZZYRQOADSWHJ-UHFFFAOYSA-N

> <FORMULA>
C7H10OS3

> <MOLECULAR_WEIGHT>
206.34

> <EXACT_MASS>
205.989378464

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
21.405670303170382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-{[(methylsulfanyl)methyl]disulfanyl}furan

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.9733945986666663

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8482028233984122

> <JCHEM_POLAR_SURFACE_AREA>
13.14

> <JCHEM_REFRACTIVITY>
54.50560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-3-{[(methylsulfanyl)methyl]disulfanyl}furan

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333901 (2-Methyl-3-furyl methylthiomethyl disulfide)
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PDB for NP0333901 (2-Methyl-3-furyl methylthiomethyl disulfide)
HEADER    PROTEIN                                 13-JUL-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUL-15         0                                  
HETATM    1  C   UNK     0       0.687   8.214   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.998   4.882   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.077   5.026   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.108   6.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.331   4.882   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.831   7.184   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.670   5.652   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       3.338   7.504   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0      -3.664   5.652   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0      -0.997   5.652   0.000  0.00  0.00           S+0
HETATM   11  S   UNK     0       0.337   4.882   0.000  0.00  0.00           S+0
CONECT    1    6                                                            
CONECT    2    9                                                            
CONECT    3    4    7                                                       
CONECT    4    3    8                                                       
CONECT    5    9   10                                                       
CONECT    6    1    7    8                                                  
CONECT    7    3    6   11                                                  
CONECT    8    4    6                                                       
CONECT    9    2    5                                                       
CONECT   10    5   11                                                       
CONECT   11    7   10                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0333901 (2-Methyl-3-furyl methylthiomethyl disulfide)
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SMILES for NP0333901 (2-Methyl-3-furyl methylthiomethyl disulfide)
CSCSSC1=C(C)OC=C1
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INCHI for NP0333901 (2-Methyl-3-furyl methylthiomethyl disulfide)
InChI=1S/C7H10OS3/c1-6-7(3-4-8-6)11-10-5-9-2/h3-4H,5H2,1-2H3
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View in JSmol
Synonyms
ValueSource
2-Methyl-3-furyl methylthiomethyl disulphideGenerator
Chemical FormulaC7H10OS3
Average Mass206.3400 Da
Monoisotopic Mass205.98938 Da
IUPAC Name2-methyl-3-{[(methylsulfanyl)methyl]disulfanyl}furan
Traditional Name2-methyl-3-{[(methylsulfanyl)methyl]disulfanyl}furan
CAS Registry NumberNot Available
SMILES
CSCSSC1=C(C)OC=C1
InChI Identifier
InChI=1S/C7H10OS3/c1-6-7(3-4-8-6)11-10-5-9-2/h3-4H,5H2,1-2H3
InChI KeyWQZZYRQOADSWHJ-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 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
    • 

  • Organic disulfide
    • 

  • Oxacycle
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • 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
logP2.4ALOGPS
logP2.97ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area13.14 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity54.51 m³·mol⁻¹ChemAxon
Polarizability21.41 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009833  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound71587703  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available