NP-MRD: Showing NP-Card for 3-[(2-Methyl-3-furanyl)thio]-4-heptanone (NP0338120)

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Record Information

Version

2.0

Created at

2024-09-11 13:55:29 UTC

Updated at

2024-09-11 13:55:30 UTC

NP-MRD ID

NP0338120

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-[(2-Methyl-3-furanyl)thio]-4-heptanone

Description

3-[(2-Methyl-3-furanyl)thio]-4-heptanone belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group. Based on a literature review very few articles have been published on 3-[(2-Methyl-3-furanyl)thio]-4-heptanone.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262316272D          

 15 15  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
   -0.6518   -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
   -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
   -2.7952    1.1962    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
    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
   -1.3663    1.1962    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
   -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
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338120

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3

> <INCHI_KEY>
GFRRQSASJZMMJC-UHFFFAOYNA-N

> <FORMULA>
C12H18O2S

> <MOLECULAR_WEIGHT>
226.33

> <EXACT_MASS>
226.102750994

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.477043607336334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.6739358849999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.28211909718707

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8069656941177454

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
64.5091

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
1

$$$$

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      -1.217  -0.077   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.844   4.366   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.551   3.003   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.550   0.693   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.218   2.233   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.278   0.701   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.784   0.381   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.524   2.859   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.884   3.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.550   2.233   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.117   2.233   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.884   4.543   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.554   1.715   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0      -1.217   3.003   0.000  0.00  0.00           S+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    1    6                                                       
CONECT    5    2   11                                                       
CONECT    6    4   10                                                       
CONECT    7    8   12                                                       
CONECT    8    7   14                                                       
CONECT    9    3   12   14                                                  
CONECT   10    6   11   13                                                  
CONECT   11    5   10   15                                                  
CONECT   12    7    9   15                                                  
CONECT   13   10                                                            
CONECT   14    8    9                                                       
CONECT   15   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₈O₂S

Average Mass

226.3300 Da

Monoisotopic Mass

226.10275 Da

IUPAC Name

3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one

Traditional Name

3-[(2-methylfuran-3-yl)sulfanyl]heptan-4-one

CAS Registry Number

Not Available

SMILES

CCCC(=O)C(CC)SC1=C(C)OC=C1

InChI Identifier

InChI=1/C12H18O2S/c1-4-6-10(13)11(5-2)15-12-7-8-14-9(12)3/h7-8,11H,4-6H2,1-3H3

InChI Key

GFRRQSASJZMMJC-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as aryl thioethers. These are organosulfur compounds containing a thioether group that is substituted by an aryl group.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Aryl thioethers

Alternative Parents

Substituents

Aryl thioether
Alkylarylthioether
Heteroaromatic compound
Furan
Ketone
Oxacycle
Organoheterocyclic compound
Sulfenyl compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.67	ChemAxon
pKa (Strongest Acidic)	19.28	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.21 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	64.51 m³·mol⁻¹	ChemAxon
Polarizability	25.48 Å³	ChemAxon
Number of Rings	1	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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3-[(2-Methyl-3-furanyl)thio]-4-heptanone (NP0338120)

MOL for NP0338120 (3-[(2-Methyl-3-furanyl)thio]-4-heptanone)

3D MOL for NP0338120 (3-[(2-Methyl-3-furanyl)thio]-4-heptanone)

3D SDF for NP0338120 (3-[(2-Methyl-3-furanyl)thio]-4-heptanone)

3D-SDF for NP0338120 (3-[(2-Methyl-3-furanyl)thio]-4-heptanone)

PDB for NP0338120 (3-[(2-Methyl-3-furanyl)thio]-4-heptanone)

3D PDB for NP0338120 (3-[(2-Methyl-3-furanyl)thio]-4-heptanone)

SMILES for NP0338120 (3-[(2-Methyl-3-furanyl)thio]-4-heptanone)

INCHI for NP0338120 (3-[(2-Methyl-3-furanyl)thio]-4-heptanone)

Structure for NP0338120 (3-[(2-Methyl-3-furanyl)thio]-4-heptanone)

3D Structure for NP0338120 (3-[(2-Methyl-3-furanyl)thio]-4-heptanone)