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Showing NP-Card for 2,2'-Dithenyl sulfide (NP0337775)

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Record Information
Version2.0
Created at2024-09-11 12:24:21 UTC
Updated at2024-09-11 12:24:22 UTC
NP-MRD IDNP0337775
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,2'-Dithenyl sulfide
Description2,2'-Dithenyl sulfide belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom. 2,2'-Dithenyl sulfide is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337775 (2,2'-Dithenyl sulfide)


  Mrv0541 05061306502D          

 13 14  0  0  0  0            999 V2000
   -2.1669    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    3.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    4.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    4.4098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
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3D MOL for NP0337775 (2,2'-Dithenyl sulfide)

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3D SDF for NP0337775 (2,2'-Dithenyl sulfide)

  Mrv0541 05061306502D          

 13 14  0  0  0  0            999 V2000
   -2.1669    3.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6149    3.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544    4.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9474    4.4098    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  9  3  2  0  0  0  0
  9  7  1  0  0  0  0
 10  4  2  0  0  0  0
 10  8  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C(SCC1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C10H10S3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2

> <INCHI_KEY>
PVTVLOMEQYIVFW-UHFFFAOYSA-N

> <FORMULA>
C10H10S3

> <MOLECULAR_WEIGHT>
226.381

> <EXACT_MASS>
225.99446239

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
24.40248018552655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(thiophen-2-ylmethyl)sulfanyl]methyl}thiophene

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
4.2907325536666665

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.806426593169917

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
62.3031

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(thiophen-2-ylmethyl)sulfanyl]methyl}thiophene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0337775 (2,2'-Dithenyl sulfide)
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PDB for NP0337775 (2,2'-Dithenyl sulfide)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -4.045   7.218   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.014   6.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.275   8.552   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   11  S   UNK     0      -0.274   4.390   0.000  0.00  0.00           S+0
HETATM   12  S   UNK     0      -1.768   8.232   0.000  0.00  0.00           S+0
HETATM   13  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    9                                                       
CONECT    4    2   10                                                       
CONECT    5    1   12                                                       
CONECT    6    2   13                                                       
CONECT    7    9   11                                                       
CONECT    8   10   11                                                       
CONECT    9    3    7   12                                                  
CONECT   10    4    8   13                                                  
CONECT   11    7    8                                                       
CONECT   12    5    9                                                       
CONECT   13    6   10                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END

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3D PDB for NP0337775 (2,2'-Dithenyl sulfide)
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SMILES for NP0337775 (2,2'-Dithenyl sulfide)
C(SCC1=CC=CS1)C1=CC=CS1
Download
INCHI for NP0337775 (2,2'-Dithenyl sulfide)
InChI=1S/C10H10S3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2
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Synonyms
ValueSource
2,2'-Dithenyl sulphideGenerator
2,2'-(Thiodimethylene)dithiophene, 8ciHMDB
2,2'-[Thiobis(methylene)]bisthiophene, 9ciHMDB
Bis(2-thienylmethyl) sulfideHMDB
2-({[(thiophen-2-yl)methyl]sulphanyl}methyl)thiopheneGenerator
Chemical FormulaC10H10S3
Average Mass226.3810 Da
Monoisotopic Mass225.99446 Da
IUPAC Name2-{[(thiophen-2-ylmethyl)sulfanyl]methyl}thiophene
Traditional Name2-{[(thiophen-2-ylmethyl)sulfanyl]methyl}thiophene
CAS Registry NumberNot Available
SMILES
C(SCC1=CC=CS1)C1=CC=CS1
InChI Identifier
InChI=1S/C10H10S3/c1-3-9(12-5-1)7-11-8-10-4-2-6-13-10/h1-6H,7-8H2
InChI KeyPVTVLOMEQYIVFW-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 heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Thiophene
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP4.02ALOGPS
logP4.29ChemAxon
logS-3.8ALOGPS
pKa (Strongest Basic)-7.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity62.3 m³·mol⁻¹ChemAxon
Polarizability24.4 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032982  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010969  
KNApSAcK IDNot Available
Chemspider ID30776965  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound54210762  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available