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Showing NP-Card for (s)-((1e)-3-[(2r)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate) (NP0308897)

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Record Information
Version2.0
Created at2022-09-11 03:02:32 UTC
Updated at2022-09-11 03:02:32 UTC
NP-MRD IDNP0308897
Secondary Accession NumbersNone
Natural Product Identification
Common Name(s)-((1e)-3-[(2r)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate)
Description(S)-((1E)-3-[(2R)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate) belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups. (s)-((1e)-3-[(2r)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate) is found in Ferula assa-foetida. Based on a literature review very few articles have been published on (S)-((1E)-3-[(2R)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0308897 ((s)-((1e)-3-[(2r)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate))


  Mrv1652309112205022D          

 13 12  0  0  1  0            999 V2000
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  2  0  0  0  0
M  END
Download

3D MOL for NP0308897 ((s)-((1e)-3-[(2r)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate))

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.8357    0.9413   -0.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954   -0.4628   -0.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.6098    0.9876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1742   -2.0333    1.3421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2958    0.4992    1.7087 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3394   -0.0778    1.1981 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    0.6822   -0.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    0.2010   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6184    1.0493   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9395    0.6783   -0.8377 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0164    1.0512    0.5298 S   0  0  0  0  0  4  0  0  0  0  0  0
    6.2121   -0.3337    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8299    2.2221   -0.0880 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9354    1.5861   -1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5628    1.4391   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2685    0.8748   -1.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -1.1542   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714   -0.6891   -0.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5611   -0.3488    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0476   -2.6990    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6162   -2.0260    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256   -2.3783    0.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2324    1.7970   -0.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4101    0.4583   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -0.8548   -0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162    2.1089   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -1.2822    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9875   -0.2602    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6135   -0.3789   -0.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 11 10  1  6
 11 12  1  0
 11 13  2  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  1
  4 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 12 27  1  0
 12 28  1  0
 12 29  1  0
M  END
Download

3D SDF for NP0308897 ((s)-((1e)-3-[(2r)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate))


  Mrv1652309112205022D          

 13 12  0  0  1  0            999 V2000
    1.7605    1.8414    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
    3.1895    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    1.4289    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    8.9052    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0308897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@@H](C)SSC\C=C\O[S@@](C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2S3/c1-4-8(2)12-11-7-5-6-10-13(3)9/h5-6,8H,4,7H2,1-3H3/b6-5+/t8-,13+/m1/s1

> <INCHI_KEY>
OQCBJFYTNWYVQJ-ASHLVDIESA-N

> <FORMULA>
C8H16O2S3

> <MOLECULAR_WEIGHT>
240.39

> <EXACT_MASS>
240.031243277

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.81750199303324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(S)-((1E)-3-[(2R)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate)

> <JCHEM_LOGP>
2.6083

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.645880636947877

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
63.82560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(S)-((1E)-3-[(2R)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate)

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0308897 ((s)-((1e)-3-[(2r)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate))

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PDB for NP0308897 ((s)-((1e)-3-[(2r)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate))
HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       7.287   2.667   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       8.621   3.437   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.622   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      13.956   3.437   0.000  0.00  0.00           O+0
HETATM   11  S   UNK     0      15.289   2.667   0.000  0.00  0.00           S+0
HETATM   12  C   UNK     0      16.623   3.437   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      15.289   1.127   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

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3D PDB for NP0308897 ((s)-((1e)-3-[(2r)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate))
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SMILES for NP0308897 ((s)-((1e)-3-[(2r)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate))
CC[C@@H](C)SSC\C=C\O[S@@](C)=O
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INCHI for NP0308897 ((s)-((1e)-3-[(2r)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate))
InChI=1S/C8H16O2S3/c1-4-8(2)12-11-7-5-6-10-13(3)9/h5-6,8H,4,7H2,1-3H3/b6-5+/t8-,13+/m1/s1
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View in JSmol
Synonyms
ValueSource
(S)-((1E)-3-[(2R)-Butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinic acid)Generator
(S)-((1E)-3-[(2R)-Butan-2-yldisulphanyl]prop-1-en-1-yl methanesulphinate)Generator
(S)-((1E)-3-[(2R)-Butan-2-yldisulphanyl]prop-1-en-1-yl methanesulphinic acid)Generator
Chemical FormulaC8H16O2S3
Average Mass240.3900 Da
Monoisotopic Mass240.03124 Da
IUPAC Name(S)-((1E)-3-[(2R)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate)
Traditional Name(S)-((1E)-3-[(2R)-butan-2-yldisulfanyl]prop-1-en-1-yl methanesulfinate)
CAS Registry NumberNot Available
SMILES
CC[C@@H](C)SSC\C=C\O[S@@](C)=O
InChI Identifier
InChI=1S/C8H16O2S3/c1-4-8(2)12-11-7-5-6-10-13(3)9/h5-6,8H,4,7H2,1-3H3/b6-5+/t8-,13+/m1/s1
InChI KeyOQCBJFYTNWYVQJ-ASHLVDIESA-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
Ferula assa-foetidaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyldisulfides. These are organic compounds containing a disulfide group R-SS-R' where R and R' are both alkyl groups.
KingdomOrganic compounds  
Super ClassOrganosulfur compounds  
ClassOrganic disulfides  
Sub ClassDialkyldisulfides  
Direct ParentDialkyldisulfides  
Alternative Parents
Substituents
  • Dialkyldisulfide
    • 

  • Alkanesulfinic acid or derivatives
    • 

  • Sulfinic acid derivative
    • 

  • Sulfenyl compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP2.61ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity63.83 m³·mol⁻¹ChemAxon
Polarizability25.82 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 Compound162990223  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]