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Showing NP-Card for 2-methyl-2-(methylsulfanyl)-3h-furan (NP0150286)

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Record Information
Version2.0
Created at2022-09-02 06:20:00 UTC
Updated at2022-09-02 06:20:00 UTC
NP-MRD IDNP0150286
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-methyl-2-(methylsulfanyl)-3h-furan
Description2-Methyl-2-(methylsulfanyl)-2,3-dihydrofuran belongs to the class of organic compounds known as monothioketals. Monothioketals are compounds containing a monothioketal functional group with the general structure R2C(OR')(SR') with (R = any atom but H). 2-methyl-2-(methylsulfanyl)-3h-furan is found in Coffea arabica. Based on a literature review very few articles have been published on 2-methyl-2-(methylsulfanyl)-2,3-dihydrofuran.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0150286 (2-methyl-2-(methylsulfanyl)-3h-furan)


  Mrv1652309022208202D          

  8  8  0  0  0  0            999 V2000
    1.9268    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 S   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
    0.0157    1.7274    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
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
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3D MOL for NP0150286 (2-methyl-2-(methylsulfanyl)-3h-furan)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5912   -0.0053   -0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0180   -0.8690   -0.5338 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    0.0607    0.3803 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1089    0.2503    1.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5376   -0.7051    0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8984   -0.3633   -1.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112    0.7860   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    1.2365   -0.3134 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1430   -0.0307    0.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4604    1.0321   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2106   -0.5447   -1.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1481   -0.7676    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7012    0.7928    2.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    0.7380    1.9724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103   -1.7751    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -0.1877    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5220   -0.9581   -1.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3816    1.3105   -2.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  6
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  3  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
M  END
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3D SDF for NP0150286 (2-methyl-2-(methylsulfanyl)-3h-furan)


  Mrv1652309022208202D          

  8  8  0  0  0  0            999 V2000
    1.9268    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 S   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
    0.0157    1.7274    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
    0.9803   -0.1553    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
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0150286

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC1(C)CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C6H10OS/c1-6(8-2)4-3-5-7-6/h3,5H,4H2,1-2H3

> <INCHI_KEY>
RLDSVUFVYLJHPZ-UHFFFAOYSA-N

> <FORMULA>
C6H10OS

> <MOLECULAR_WEIGHT>
130.21

> <EXACT_MASS>
130.045236116

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
13.96044161833554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-(methylsulfanyl)-2,3-dihydrofuran

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.6282859419999998

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.806947082122064

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
37.58670000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-(methylsulfanyl)-3H-furan

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0150286 (2-methyl-2-(methylsulfanyl)-3h-furan)

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PDB for NP0150286 (2-methyl-2-(methylsulfanyl)-3h-furan)
HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       3.597   2.904   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       2.090   3.224   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5    8                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0150286 (2-methyl-2-(methylsulfanyl)-3h-furan)
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SMILES for NP0150286 (2-methyl-2-(methylsulfanyl)-3h-furan)
CSC1(C)CC=CO1
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INCHI for NP0150286 (2-methyl-2-(methylsulfanyl)-3h-furan)
InChI=1S/C6H10OS/c1-6(8-2)4-3-5-7-6/h3,5H,4H2,1-2H3
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View in JSmol
Synonyms
ValueSource
2-Methyl-2-(methylsulphanyl)-2,3-dihydrofuranGenerator
Chemical FormulaC6H10OS
Average Mass130.2100 Da
Monoisotopic Mass130.04524 Da
IUPAC Name2-methyl-2-(methylsulfanyl)-2,3-dihydrofuran
Traditional Name2-methyl-2-(methylsulfanyl)-3H-furan
CAS Registry NumberNot Available
SMILES
CSC1(C)CC=CO1
InChI Identifier
InChI=1S/C6H10OS/c1-6(8-2)4-3-5-7-6/h3,5H,4H2,1-2H3
InChI KeyRLDSVUFVYLJHPZ-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coffea arabicaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monothioketals. Monothioketals are compounds containing a monothioketal functional group with the general structure R2C(OR')(SR') with (R = any atom but H).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioacetals  
Sub ClassMonothioacetals  
Direct ParentMonothioketals  
Alternative Parents
Substituents
  • Monothioketal
    • 

  • Dihydrofuran
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Sulfenyl compound
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP1.66ALOGPS
logP1.63ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity37.59 m³·mol⁻¹ChemAxon
Polarizability13.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound163192713  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]