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Showing NP-Card for 3-[(prop-2-en-1-yloxysulfonyl)sulfanyl]prop-1-ene (NP0202436)

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Record Information
Version2.0
Created at2022-09-04 21:39:13 UTC
Updated at2022-09-04 21:39:13 UTC
NP-MRD IDNP0202436
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-[(prop-2-en-1-yloxysulfonyl)sulfanyl]prop-1-ene
Description(Z)-allyl thiosulfate belongs to the class of organic compounds known as s-alkyl thiosulfates. These are organosulfur compounds that contain a alkyl chain that is attached to the sulfur atom of thiosulfuric acid (or its conjugated base). 3-[(prop-2-en-1-yloxysulfonyl)sulfanyl]prop-1-ene is found in Allium ursinum. Based on a literature review very few articles have been published on (z)-allyl thiosulfate.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0202436 (3-[(prop-2-en-1-yloxysulfonyl)sulfanyl]prop-1-ene)


  Mrv1652309042223392D          

 11 10  0  0  0  0            999 V2000
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
Download

3D MOL for NP0202436 (3-[(prop-2-en-1-yloxysulfonyl)sulfanyl]prop-1-ene)

     RDKit          3D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -4.1142    0.5833   -0.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455   -0.5454    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -0.7852   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017    0.2903   -0.7934 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0017    0.0133   -1.1712 S   0  0  0  0  0  6  0  0  0  0  0  0
    0.1913    0.6765   -2.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528   -1.4576   -1.1931 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7079    1.0065    0.4959 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    1.1964    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1342   -0.0962    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9652   -0.5135   -0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1481    0.8021    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5351    1.3169   -0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1403   -1.2899    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -1.0170    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0555   -1.6735   -0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8227    1.8331    1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    1.7068   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -0.7027    1.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761   -1.4438   -0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1174    0.0994   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  2  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  3
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  9 17  1  0
  9 18  1  0
 10 19  1  0
 11 20  1  0
 11 21  1  0
M  END
Download

3D SDF for NP0202436 (3-[(prop-2-en-1-yloxysulfonyl)sulfanyl]prop-1-ene)


  Mrv1652309042223392D          

 11 10  0  0  0  0            999 V2000
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605   -1.8414    0.0000 O   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
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0202436

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CCOS(=O)(=O)SCC=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O3S2/c1-3-5-9-11(7,8)10-6-4-2/h3-4H,1-2,5-6H2

> <INCHI_KEY>
YLYFNQFCMOUCDJ-UHFFFAOYSA-N

> <FORMULA>
C6H10O3S2

> <MOLECULAR_WEIGHT>
194.26

> <EXACT_MASS>
194.00713653

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
18.753672740007794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(prop-2-en-1-yloxy)sulfonyl]sulfanyl}prop-1-ene

> <JCHEM_LOGP>
1.871813151333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
47.55970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-[(prop-2-en-1-yloxysulfonyl)sulfanyl]prop-1-ene

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0202436 (3-[(prop-2-en-1-yloxysulfonyl)sulfanyl]prop-1-ene)

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PDB for NP0202436 (3-[(prop-2-en-1-yloxysulfonyl)sulfanyl]prop-1-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       9.240  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.930  -4.001   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.390  -4.001   0.000  0.00  0.00           O+0
HETATM    5  S   UNK     0       4.620  -2.667   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       5.954  -1.897   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.286  -3.437   0.000  0.00  0.00           O+0
HETATM    8  S   UNK     0       3.850  -1.334   0.000  0.00  0.00           S+0
HETATM    9  C   UNK     0       2.310  -1.334   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
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0202436 (3-[(prop-2-en-1-yloxysulfonyl)sulfanyl]prop-1-ene)
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SMILES for NP0202436 (3-[(prop-2-en-1-yloxysulfonyl)sulfanyl]prop-1-ene)
C=CCOS(=O)(=O)SCC=C
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INCHI for NP0202436 (3-[(prop-2-en-1-yloxysulfonyl)sulfanyl]prop-1-ene)
InChI=1S/C6H10O3S2/c1-3-5-9-11(7,8)10-6-4-2/h3-4H,1-2,5-6H2
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View in JSmol
Synonyms
ValueSource
(Z)-Allyl thiosulfuric acidGenerator
(Z)-Allyl thiosulphateGenerator
(Z)-Allyl thiosulphuric acidGenerator
Chemical FormulaC6H10O3S2
Average Mass194.2600 Da
Monoisotopic Mass194.00714 Da
IUPAC Name3-{[(prop-2-en-1-yloxy)sulfonyl]sulfanyl}prop-1-ene
Traditional Name3-[(prop-2-en-1-yloxysulfonyl)sulfanyl]prop-1-ene
CAS Registry NumberNot Available
SMILES
C=CCOS(=O)(=O)SCC=C
InChI Identifier
InChI=1S/C6H10O3S2/c1-3-5-9-11(7,8)10-6-4-2/h3-4H,1-2,5-6H2
InChI KeyYLYFNQFCMOUCDJ-UHFFFAOYSA-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 ursinumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as s-alkyl thiosulfates. These are organosulfur compounds that contain a alkyl chain that is attached to the sulfur atom of thiosulfuric acid (or its conjugated base).
KingdomOrganic compounds  
Super ClassOrganic acids and derivatives  
ClassOrganic thiosulfuric acids and derivatives  
Sub ClassS-alkyl thiosulfates  
Direct ParentS-alkyl thiosulfates  
Alternative Parents
Substituents
  • S-alkyl thiosulfate
    • 

  • Allyl sulfur compound
    • 

  • Sulfenyl compound
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • 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
logP1.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity47.56 m³·mol⁻¹ChemAxon
Polarizability18.75 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID21377619  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound57507750  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]