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Showing NP-Card for 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone (NP0336537)

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Record Information
Version2.0
Created at2024-09-11 06:45:57 UTC
Updated at2024-09-11 06:45:57 UTC
NP-MRD IDNP0336537
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone
Description Based on a literature review very few articles have been published on 2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336537 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)


  Mrv2104 05262309182D          

 17 17  0  0  0  0            999 V2000
   -4.2241    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    2.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.6087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
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3D MOL for NP0336537 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)

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3D SDF for NP0336537 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)

  Mrv2104 05262309182D          

 17 17  0  0  0  0            999 V2000
   -4.2241    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    2.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9879    2.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9559    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7952    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5097    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    0.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8164    1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    1.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0627    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3663    1.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0807    2.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3684    0.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.6087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  8  1  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336537

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(=O)C(SC1=C(C)OC=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1/C14H22O2S/c1-9(2)8-12(15)14(10(3)4)17-13-6-7-16-11(13)5/h6-7,9-10,14H,8H2,1-5H3

> <INCHI_KEY>
PFFLSEMCPNTWOY-UHFFFAOYNA-N

> <FORMULA>
C14H22O2S

> <MOLECULAR_WEIGHT>
254.39

> <EXACT_MASS>
254.134051122

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
29.140554869411815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one

> <JCHEM_LOGP>
4.325927807666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.537592230964496

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8071787115789597

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
73.5293

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336537 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)
Download
PDB for NP0336537 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -7.885   2.233   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.551   4.543   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.217  -0.077   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.884  -0.077   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.844   4.366   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.278   0.701   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.784   0.381   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.218   2.233   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.551   3.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.550   0.693   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.524   2.859   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.884   3.003   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.117   2.233   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.550   2.233   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.884   4.543   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       2.554   1.715   0.000  0.00  0.00           O+0
HETATM   17  S   UNK     0      -1.217   3.003   0.000  0.00  0.00           S+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4   10                                                            
CONECT    5   11                                                            
CONECT    6    7   13                                                       
CONECT    7    6   16                                                       
CONECT    8    9   12                                                       
CONECT    9    1    2    8                                                  
CONECT   10    3    4   14                                                  
CONECT   11    5   13   16                                                  
CONECT   12    8   14   15                                                  
CONECT   13    6   11   17                                                  
CONECT   14   10   12   17                                                  
CONECT   15   12                                                            
CONECT   16    7   11                                                       
CONECT   17   13   14                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   34    0
END

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3D PDB for NP0336537 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)
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SMILES for NP0336537 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)
CC(C)CC(=O)C(SC1=C(C)OC=C1)C(C)C
Download
INCHI for NP0336537 (2,6-Dimethyl-3-[(2-methyl-3-furanyl)thio]-4-heptanone)
InChI=1/C14H22O2S/c1-9(2)8-12(15)14(10(3)4)17-13-6-7-16-11(13)5/h6-7,9-10,14H,8H2,1-5H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H22O2S
Average Mass254.3900 Da
Monoisotopic Mass254.13405 Da
IUPAC Name2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one
Traditional Name2,6-dimethyl-3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one
CAS Registry NumberNot Available
SMILES
CC(C)CC(=O)C(SC1=C(C)OC=C1)C(C)C
InChI Identifier
InChI=1/C14H22O2S/c1-9(2)8-12(15)14(10(3)4)17-13-6-7-16-11(13)5/h6-7,9-10,14H,8H2,1-5H3
InChI KeyPFFLSEMCPNTWOY-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP4.33ChemAxon
pKa (Strongest Acidic)19.54ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity73.53 m³·mol⁻¹ChemAxon
Polarizability29.14 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 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available