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Showing NP-Card for 2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene (NP0338116)

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Record Information
Version2.0
Created at2024-09-11 13:54:28 UTC
Updated at2024-09-11 13:54:29 UTC
NP-MRD IDNP0338116
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338116 (2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene)


  Mrv2104 05262316262D          

 15 17  0  0  0  0            999 V2000
    4.9522    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747   -0.5619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  1  2  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
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3D MOL for NP0338116 (2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene)

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3D SDF for NP0338116 (2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene)

  Mrv2104 05262316262D          

 15 17  0  0  0  0            999 V2000
    4.9522    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1317    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -0.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602   -0.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6747   -0.5619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  1  2  0  0  0  0
 10  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  3  2  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1COC2(C1)O\C(=C\C1=CC=CS1)C=C2

> <INCHI_IDENTIFIER>
InChI=1/C12H12O2S/c1-3-11(15-8-1)9-10-4-6-12(14-10)5-2-7-13-12/h1,3-4,6,8-9H,2,5,7H2/b10-9+

> <INCHI_KEY>
LLZQYUSTIRVCPF-MDZDMXLPNA-N

> <FORMULA>
C12H12O2S

> <MOLECULAR_WEIGHT>
220.29

> <EXACT_MASS>
220.0558008

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
23.758148300995316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-[(thiophen-2-yl)methylidene]-1,6-dioxaspiro[4.4]non-3-ene

> <JCHEM_LOGP>
2.9067718599999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.269451332467319

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
62.32330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-(thiophen-2-ylmethylidene)-1,6-dioxaspiro[4.4]non-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338116 (2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene)
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PDB for NP0338116 (2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene)
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       9.244   1.388   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.713   1.228   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.740   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.275   2.016   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.871  -0.018   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.985  -0.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.740   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.392  -0.279   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.370   0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.465   2.016   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.275  -0.476   0.000  0.00  0.00           O+0
HETATM   15  S   UNK     0       8.726  -1.049   0.000  0.00  0.00           S+0
CONECT    1    3    8                                                       
CONECT    2    5    7                                                       
CONECT    3    1   11                                                       
CONECT    4    6   10                                                       
CONECT    5    2   12                                                       
CONECT    6    4   12                                                       
CONECT    7    2   13                                                       
CONECT    8    1   15                                                       
CONECT    9   10   11                                                       
CONECT   10    4    9   14                                                  
CONECT   11    3    9   15                                                  
CONECT   12    5    6   13   14                                             
CONECT   13    7   12                                                       
CONECT   14   10   12                                                       
CONECT   15    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   34    0
END

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3D PDB for NP0338116 (2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene)
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SMILES for NP0338116 (2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene)
C1COC2(C1)O\C(=C\C1=CC=CS1)C=C2
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INCHI for NP0338116 (2-(2-Thienylmethylene)-1,6-dioxaspiro[4.4]non-3-ene)
InChI=1/C12H12O2S/c1-3-11(15-8-1)9-10-4-6-12(14-10)5-2-7-13-12/h1,3-4,6,8-9H,2,5,7H2/b10-9+
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SynonymsNot Available
Chemical FormulaC12H12O2S
Average Mass220.2900 Da
Monoisotopic Mass220.05580 Da
IUPAC Name(2E)-2-[(thiophen-2-yl)methylidene]-1,6-dioxaspiro[4.4]non-3-ene
Traditional Name(2E)-2-(thiophen-2-ylmethylidene)-1,6-dioxaspiro[4.4]non-3-ene
CAS Registry NumberNot Available
SMILES
C1COC2(C1)O\C(=C\C1=CC=CS1)C=C2
InChI Identifier
InChI=1/C12H12O2S/c1-3-11(15-8-1)9-10-4-6-12(14-10)5-2-7-13-12/h1,3-4,6,8-9H,2,5,7H2/b10-9+
InChI KeyLLZQYUSTIRVCPF-MDZDMXLPNA-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
logP2.91ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.32 m³·mol⁻¹ChemAxon
Polarizability23.76 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available