Np mrd loader

Showing NP-Card for 1-{[(1e)-prop-1-ene-1-sulfinyl]sulfanyl}propane (NP0324922)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-12 05:17:29 UTC
Updated at2022-09-12 05:17:30 UTC
NP-MRD IDNP0324922
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-{[(1e)-prop-1-ene-1-sulfinyl]sulfanyl}propane
DescriptionSCHEMBL7026418 belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl). 1-{[(1e)-prop-1-ene-1-sulfinyl]sulfanyl}propane is found in Allium ascalonicum. Based on a literature review very few articles have been published on SCHEMBL7026418.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0324922 (1-{[(1e)-prop-1-ene-1-sulfinyl]sulfanyl}propane)


  Mrv1652309122207172D          

  9  8  0  0  0  0            999 V2000
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
Download

3D MOL for NP0324922 (1-{[(1e)-prop-1-ene-1-sulfinyl]sulfanyl}propane)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
    4.0832   -0.4671    0.8029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    0.3738    0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    0.2333   -0.7819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.2182   -1.2627 S   0  0  0  0  0  3  0  0  0  0  0  0
    0.9972    2.7541   -0.6689 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8299    0.2918   -1.3200 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5070   -0.1310    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325   -0.8036    0.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    0.0467   -0.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -1.3226    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6311   -0.8852   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    0.1636    1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729    1.1545    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571   -0.5387   -1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8043   -0.8557    0.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192    0.7794    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6900   -1.7848   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1939   -1.0359    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    1.1217   -0.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0432   -0.3027   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8248   -0.0097    0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  4  1  0
  4  5  1  1
  4  3  1  0
  3  2  2  0
  2  1  1  0
  9 19  1  0
  9 20  1  0
  9 21  1  0
  8 17  1  0
  8 18  1  0
  7 15  1  0
  7 16  1  0
  3 14  1  0
  2 13  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
M  CHG  2   4   1   5  -1
M  END
Download

3D SDF for NP0324922 (1-{[(1e)-prop-1-ene-1-sulfinyl]sulfanyl}propane)


  Mrv1652309122207172D          

  9  8  0  0  0  0            999 V2000
   -1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    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
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
> <DATABASE_ID>
NP0324922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCS[S+]([O-])\C=C\C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3/b6-4+

> <INCHI_KEY>
PQPRIQKDDOEUMO-GQCTYLIASA-N

> <FORMULA>
C6H12OS2

> <MOLECULAR_WEIGHT>
164.28

> <EXACT_MASS>
164.032957354

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.86754600231756

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}propane

> <JCHEM_LOGP>
1.1018916131240548

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.233032746562388

> <JCHEM_PKA_STRONGEST_BASIC>
-4.883871476653611

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
45.172900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}propane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0324922 (1-{[(1e)-prop-1-ene-1-sulfinyl]sulfanyl}propane)

Download
PDB for NP0324922 (1-{[(1e)-prop-1-ene-1-sulfinyl]sulfanyl}propane)
HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      -3.025   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.691   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       0.976   2.104   0.000  0.00  0.00           S+1
HETATM    5  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O-1
HETATM    6  S   UNK     0       2.310   1.334   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0       3.644   2.104   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.977   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.311   2.104   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    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

Download
3D PDB for NP0324922 (1-{[(1e)-prop-1-ene-1-sulfinyl]sulfanyl}propane)
Download
SMILES for NP0324922 (1-{[(1e)-prop-1-ene-1-sulfinyl]sulfanyl}propane)
CCCS[S+]([O-])\C=C\C
Download
INCHI for NP0324922 (1-{[(1e)-prop-1-ene-1-sulfinyl]sulfanyl}propane)
InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3/b6-4+
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC6H12OS2
Average Mass164.2800 Da
Monoisotopic Mass164.03296 Da
IUPAC Name1-{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}propane
Traditional Name1-{[(1E)-prop-1-ene-1-sulfinyl]sulfanyl}propane
CAS Registry NumberNot Available
SMILES
CCCS[S+]([O-])\C=C\C
InChI Identifier
InChI=1S/C6H12OS2/c1-3-5-8-9(7)6-4-2/h4,6H,3,5H2,1-2H3/b6-4+
InChI KeyPQPRIQKDDOEUMO-GQCTYLIASA-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
Allium ascalonicumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as thiosulfinic acid esters. These are organic compounds containing an ester of thiosulfinic acid with the general structure RS(=S)OR' (R, R'=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassThiosulfinic acid esters  
Sub ClassNot Available
Direct ParentThiosulfinic acid esters  
Alternative Parents
Substituents
  • Thiosulfinic acid ester
    • 

  • Sulfenyl compound
    • 

  • Sulfinyl compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur 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
logP1.1ChemAxon
pKa (Strongest Acidic)10.23ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.06 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity45.17 m³·mol⁻¹ChemAxon
Polarizability17.87 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 ID103871872  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound58219322  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]