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Showing NP-Card for 7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne (NP0257003)

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Record Information
Version2.0
Created at2022-09-07 22:00:27 UTC
Updated at2022-09-07 22:00:27 UTC
NP-MRD IDNP0257003
Secondary Accession NumbersNone
Natural Product Identification
Common Name7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne
DescriptionCTK2B3967 belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H). CTK2B3967 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0257003 (7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne)


  Mrv1533004171522252D          

 16 15  0  0  0  0            999 V2000
    7.8375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
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3D MOL for NP0257003 (7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne)

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3D SDF for NP0257003 (7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne)

  Mrv1533004171522252D          

 16 15  0  0  0  0            999 V2000
    7.8375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    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
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  3  0  0  0  0
  3  4  1  0  0  0  0
  4  5  3  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0257003

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC#CC#CC=C(C#CC#CC=C)S(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10OS/c1-4-6-8-10-12-14(16(3)15)13-11-9-7-5-2/h4,13H,1H2,2-3H3

> <INCHI_KEY>
ISQQWSFQBDDMBI-UHFFFAOYSA-N

> <FORMULA>
C14H10OS

> <MOLECULAR_WEIGHT>
226.29

> <EXACT_MASS>
226.045236116

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
25.752862300022827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
2.282168624333333

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.543893557153858

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
74.49450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0257003 (7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne)
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PDB for NP0257003 (7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      14.630  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.090  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.010  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.470  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.930  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.620  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.080  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.540  -0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM   14  S   UNK     0       6.930   1.334   0.000  0.00  0.00           S+0
HETATM   15  O   UNK     0       6.160   2.667   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   14                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    7   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   30    0
END

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3D PDB for NP0257003 (7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne)
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SMILES for NP0257003 (7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne)
CC#CC#CC=C(C#CC#CC=C)S(C)=O
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INCHI for NP0257003 (7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne)
InChI=1S/C14H10OS/c1-4-6-8-10-12-14(16(3)15)13-11-9-7-5-2/h4,13H,1H2,2-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC14H10OS
Average Mass226.2900 Da
Monoisotopic Mass226.04524 Da
IUPAC Name7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne
Traditional Name7-methanesulfinyltrideca-1,7-dien-3,5,9,11-tetrayne
CAS Registry NumberNot Available
SMILES
CC#CC#CC=C(C#CC#CC=C)S(C)=O
InChI Identifier
InChI=1S/C14H10OS/c1-4-6-8-10-12-14(16(3)15)13-11-9-7-5-2/h4,13H,1H2,2-3H3
InChI KeyISQQWSFQBDDMBI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sulfoxides. Sulfoxides are compounds containing a sulfoxide functional group, with the structure RS(=O)R' (R,R' not H).
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassSulfoxides  
Sub ClassNot Available
Direct ParentSulfoxides  
Alternative Parents
Substituents
  • Sulfoxide
    • 

  • Sulfinyl compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP3.82ALOGPS
logP2.28ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity74.49 m³·mol⁻¹ChemAxon
Polarizability25.75 ųChemAxon
Number of Rings0ChemAxon
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 Compound71383626  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]