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Showing NP-Card for prop-2-en-1-ylsulfanylsulfonic acid (NP0199272)

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Record Information
Version2.0
Created at2022-09-04 17:52:52 UTC
Updated at2022-09-04 17:52:52 UTC
NP-MRD IDNP0199272
Secondary Accession NumbersNone
Natural Product Identification
Common Nameprop-2-en-1-ylsulfanylsulfonic acid
Description(Prop-2-en-1-ylsulfanyl)sulfonic acid 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). prop-2-en-1-ylsulfanylsulfonic acid is found in Allium fistulosum. Based on a literature review very few articles have been published on (prop-2-en-1-ylsulfanyl)sulfonic acid.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0199272 (prop-2-en-1-ylsulfanylsulfonic acid)


  Mrv1652309042219522D          

  8  7  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
M  END
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3D MOL for NP0199272 (prop-2-en-1-ylsulfanylsulfonic acid)

     RDKit          3D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.8898    0.3228    0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274    0.2283    1.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4871    0.3170    0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5014   -1.0493    0.7590 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3418   -0.8345   -0.1591 S   0  0  0  0  0  6  0  0  0  0  0  0
   -2.3572   -0.7189   -1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7664   -2.2351    0.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    0.1974    0.6198 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7974    0.4609   -0.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8665    0.2610    0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9210    0.0862    2.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    1.2488    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    0.5785   -0.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    1.1370    0.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  5  1  0
  5  6  2  0
  5  7  2  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  2  3
  8 14  1  0
  3 12  1  0
  3 13  1  0
  2 11  1  0
  1  9  1  0
  1 10  1  0
M  END
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3D SDF for NP0199272 (prop-2-en-1-ylsulfanylsulfonic acid)


  Mrv1652309042219522D          

  8  7  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
M  END
> <DATABASE_ID>
NP0199272

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3S2/c1-2-3-7-8(4,5)6/h2H,1,3H2,(H,4,5,6)

> <INCHI_KEY>
XYSGBMFRWBTULR-UHFFFAOYSA-N

> <FORMULA>
C3H6O3S2

> <MOLECULAR_WEIGHT>
154.2

> <EXACT_MASS>
153.975836401

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.401737093658653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(prop-2-en-1-ylsulfanyl)sulfonic acid

> <JCHEM_LOGP>
0.7626026053333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5921956229249963

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
33.9147

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-ylsulfanylsulfonic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for NP0199272 (prop-2-en-1-ylsulfanylsulfonic acid)

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PDB for NP0199272 (prop-2-en-1-ylsulfanylsulfonic acid)
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      -1.127  -4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.540  -1.540   0.000  0.00  0.00           S+0
HETATM    5  S   UNK     0       1.540   0.000   0.000  0.00  0.00           S+0
HETATM    6  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.080  -0.000   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0199272 (prop-2-en-1-ylsulfanylsulfonic acid)
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SMILES for NP0199272 (prop-2-en-1-ylsulfanylsulfonic acid)
OS(=O)(=O)SCC=C
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INCHI for NP0199272 (prop-2-en-1-ylsulfanylsulfonic acid)
InChI=1S/C3H6O3S2/c1-2-3-7-8(4,5)6/h2H,1,3H2,(H,4,5,6)
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View in JSmol
Synonyms
ValueSource
(Prop-2-en-1-ylsulfanyl)sulfonateGenerator
(Prop-2-en-1-ylsulphanyl)sulphonateGenerator
(Prop-2-en-1-ylsulphanyl)sulphonic acidGenerator
Chemical FormulaC3H6O3S2
Average Mass154.2000 Da
Monoisotopic Mass153.97584 Da
IUPAC Name(prop-2-en-1-ylsulfanyl)sulfonic acid
Traditional Nameprop-2-en-1-ylsulfanylsulfonic acid
CAS Registry NumberNot Available
SMILES
OS(=O)(=O)SCC=C
InChI Identifier
InChI=1S/C3H6O3S2/c1-2-3-7-8(4,5)6/h2H,1,3H2,(H,4,5,6)
InChI KeyXYSGBMFRWBTULR-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 fistulosumLOTUS 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
    • 

  • 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
logP0.76ChemAxon
pKa (Strongest Acidic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.37 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.91 m³·mol⁻¹ChemAxon
Polarizability13.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8758373  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10582995  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]