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Showing NP-Card for (2e)-1-[(2e)-but-2-en-1-ylsulfanyl]but-2-ene (NP0193869)

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Record Information
Version2.0
Created at2022-09-04 11:25:43 UTC
Updated at2022-09-04 11:25:43 UTC
NP-MRD IDNP0193869
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2e)-1-[(2e)-but-2-en-1-ylsulfanyl]but-2-ene
DescriptionDicrotyl sulfide belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups. (2e)-1-[(2e)-but-2-en-1-ylsulfanyl]but-2-ene is found in Mephitis mephitis. Based on a literature review very few articles have been published on dicrotyl sulfide.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0193869 ((2e)-1-[(2e)-but-2-en-1-ylsulfanyl]but-2-ene)


  Mrv1652309042213252D          

  9  8  0  0  0  0            999 V2000
    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    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 S   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
    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
   -0.4125   -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  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
Download

3D MOL for NP0193869 ((2e)-1-[(2e)-but-2-en-1-ylsulfanyl]but-2-ene)

     RDKit          3D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.6656    1.7750   -0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6045    0.2863   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4515   -0.2883    0.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3508   -1.7622    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1740   -2.3850   -0.8245 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279   -1.9691   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7654   -0.5113   -0.6812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2548    0.1560    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5137    1.6039    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    2.2352    0.8576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5130    2.1055   -0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7290    2.2152   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5236   -0.2776   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    0.3306    0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0872   -2.0117    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -2.1849    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9409   -2.3696    0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -2.4642   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5687    0.0383   -1.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501   -0.4108    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7600    1.9797    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3353    1.7675   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    2.1414   -0.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for NP0193869 ((2e)-1-[(2e)-but-2-en-1-ylsulfanyl]but-2-ene)


  Mrv1652309042213252D          

  9  8  0  0  0  0            999 V2000
    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    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 S   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
    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
   -0.4125   -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  2  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
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193869

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C\CSC\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C8H14S/c1-3-5-7-9-8-6-4-2/h3-6H,7-8H2,1-2H3/b5-3+,6-4+

> <INCHI_KEY>
GGZYULLMICUYQL-GGWOSOGESA-N

> <FORMULA>
C8H14S

> <MOLECULAR_WEIGHT>
142.26

> <EXACT_MASS>
142.081621625

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
18.38711963209822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-1-[(2E)-but-2-en-1-ylsulfanyl]but-2-ene

> <JCHEM_LOGP>
3.2517932089999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.6625

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-[(2E)-but-2-en-1-ylsulfanyl]but-2-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0193869 ((2e)-1-[(2e)-but-2-en-1-ylsulfanyl]but-2-ene)

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PDB for NP0193869 ((2e)-1-[(2e)-but-2-en-1-ylsulfanyl]but-2-ene)
HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       3.850   1.334   0.000  0.00  0.00           S+0
HETATM    6  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.770  -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                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0193869 ((2e)-1-[(2e)-but-2-en-1-ylsulfanyl]but-2-ene)
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SMILES for NP0193869 ((2e)-1-[(2e)-but-2-en-1-ylsulfanyl]but-2-ene)
C\C=C\CSC\C=C\C
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INCHI for NP0193869 ((2e)-1-[(2e)-but-2-en-1-ylsulfanyl]but-2-ene)
InChI=1S/C8H14S/c1-3-5-7-9-8-6-4-2/h3-6H,7-8H2,1-2H3/b5-3+,6-4+
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View in JSmol
Synonyms
ValueSource
Dicrotyl sulphideGenerator
Chemical FormulaC8H14S
Average Mass142.2600 Da
Monoisotopic Mass142.08162 Da
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry NumberNot Available
SMILES
C\C=C\CSC\C=C\C
InChI Identifier
InChI=1S/C8H14S/c1-3-5-7-9-8-6-4-2/h3-6H,7-8H2,1-2H3/b5-3+,6-4+
InChI KeyGGZYULLMICUYQL-GGWOSOGESA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Mephitis mephitisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two alkyl groups.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassThioethers  
Sub ClassDialkylthioethers  
Direct ParentDialkylthioethers  
Alternative Parents
Substituents
  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • 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
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID9139837  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10964626  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]