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Showing NP-Card for 2-Ethyldihydro-3(2H)-thiophenone (NP0336631)

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Record Information
Version2.0
Created at2024-09-11 07:09:56 UTC
Updated at2024-09-11 07:09:57 UTC
NP-MRD IDNP0336631
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-Ethyldihydro-3(2H)-thiophenone
Description It was first documented in 2012 (PMID: 22277184). Based on a literature review a significant number of articles have been published on 2-Ethyldihydro-3(2H)-thiophenone (PMID: 35163979) (PMID: 32695472) (PMID: 30226639) (PMID: 23536157).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336631 (2-Ethyldihydro-3(2H)-thiophenone)


  Mrv2104 05262309422D          

  8  8  0  0  0  0            999 V2000
   -0.3002    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.9682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for NP0336631 (2-Ethyldihydro-3(2H)-thiophenone)

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3D SDF for NP0336631 (2-Ethyldihydro-3(2H)-thiophenone)

  Mrv2104 05262309422D          

  8  8  0  0  0  0            999 V2000
   -0.3002    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1248    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.9682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6659   -0.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3805   -0.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863    0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336631

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC1SCCC1=O

> <INCHI_IDENTIFIER>
InChI=1/C6H10OS/c1-2-6-5(7)3-4-8-6/h6H,2-4H2,1H3

> <INCHI_KEY>
KNYBAJCQHFBMOP-UHFFFAOYNA-N

> <FORMULA>
C6H10OS

> <MOLECULAR_WEIGHT>
130.21

> <EXACT_MASS>
130.045236116

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
14.100951465271729

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylthiolan-3-one

> <JCHEM_LOGP>
1.6457048716666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.112311558945937

> <JCHEM_PKA_STRONGEST_BASIC>
-7.6297358950104766

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
35.882400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-ethylthiolan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336631 (2-Ethyldihydro-3(2H)-thiophenone)
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PDB for NP0336631 (2-Ethyldihydro-3(2H)-thiophenone)
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      -0.560   0.563   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.100   0.563   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.577  -0.902   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0      -1.333  -1.807   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0      -0.091  -0.902   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.243  -1.671   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.577  -0.902   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.348   1.807   0.000  0.00  0.00           O+0
CONECT    1    2    5    8                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    1                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0336631 (2-Ethyldihydro-3(2H)-thiophenone)
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SMILES for NP0336631 (2-Ethyldihydro-3(2H)-thiophenone)
CCC1SCCC1=O
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INCHI for NP0336631 (2-Ethyldihydro-3(2H)-thiophenone)
InChI=1/C6H10OS/c1-2-6-5(7)3-4-8-6/h6H,2-4H2,1H3
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SynonymsNot Available
Chemical FormulaC6H10OS
Average Mass130.2100 Da
Monoisotopic Mass130.04524 Da
IUPAC Name2-ethylthiolan-3-one
Traditional Name2-ethylthiolan-3-one
CAS Registry NumberNot Available
SMILES
CCC1SCCC1=O
InChI Identifier
InChI=1/C6H10OS/c1-2-6-5(7)3-4-8-6/h6H,2-4H2,1H3
InChI KeyKNYBAJCQHFBMOP-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
logP1.65ChemAxon
pKa (Strongest Acidic)19.11ChemAxon
pKa (Strongest Basic)-7.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.88 m³·mol⁻¹ChemAxon
Polarizability14.1 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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Kujundzic T, Rastija V, Subaric D, Jukic V, Schwander F, Drenjancevic M: Effects of Defoliation Treatments of Babica Grape Variety(Vitis vinifera L.) on Volatile Compounds Content in Wine. Molecules. 2022 Jan 21;27(3):714. doi: 10.3390/molecules27030714. [PubMed:35163979  ] 
  2. Nashawi A, Lawson CP, Abdel-Sattar MO, Ter Horst JH, Coxon GD, Kennedy AR: Synthesis and crystal structures of 3-hy-droxy-2,4-dimethyl-2H-thio-phen-5-one and 3-hy-droxy-4-methyl-2H-thio-phen-5-one. Acta Crystallogr E Crystallogr Commun. 2020 Jun 30;76(Pt 7):1158-1162. doi:  10.1107/S2056989020008269. eCollection 2020 Jul 1. [PubMed:32695472  ] 
  3. Zhou R, Grant J, Goldberg EM, Ryland D, Aliani M: Investigation of low molecular weight peptides (<1 kDa) in chicken meat and their contribution to meat flavor formation. J Sci Food Agric. 2019 Mar 15;99(4):1728-1739. doi: 10.1002/jsfa.9362. Epub 2018  Oct 30. [PubMed:30226639  ] 
  4. Furusawa R, Goto C, Satoh M, Nomi Y, Murata M: Formation and distribution of 2,4-dihydroxy-2,5-dimethyl-3(2H)-thiophenone, a pigment, an aroma and a biologically active compound formed by the Maillard reaction, in foods and beverages. Food Funct. 2013 Jul;4(7):1076-81. doi: 10.1039/c3fo30367e. Epub 2013 Mar 28. [PubMed:23536157  ] 
  5. Welke JE, Manfroi V, Zanus M, Lazarotto M, Alcaraz Zini C: Characterization of the volatile profile of Brazilian Merlot wines through comprehensive two dimensional gas chromatography time-of-flight mass spectrometric detection. J Chromatogr A. 2012 Feb 24;1226:124-39. doi: 10.1016/j.chroma.2012.01.002. Epub  2012 Jan 9. [PubMed:22277184  ]