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Showing NP-Card for (1s)-1,2,4-trithiolan-1-ium-1-olate (NP0232771)

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Record Information
Version2.0
Created at2022-09-06 14:06:58 UTC
Updated at2022-09-06 14:06:58 UTC
NP-MRD IDNP0232771
Secondary Accession NumbersNone
Natural Product Identification
Common Name(1s)-1,2,4-trithiolan-1-ium-1-olate
Description (1s)-1,2,4-trithiolan-1-ium-1-olate is found in Chondria californica.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0232771 ((1s)-1,2,4-trithiolan-1-ium-1-olate)


  Mrv1652309062216062D          

  6  6  0  0  1  0            999 V2000
    0.5678    1.9393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  1  0  0  0  0
  2  6  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
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3D MOL for NP0232771 ((1s)-1,2,4-trithiolan-1-ium-1-olate)

     RDKit          3D

 10 10  0  0  0  0  0  0  0  0999 V2000
   -2.2813    1.9061    0.0901 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.0394    0.9656    0.6886 S   0  0  0  0  0  3  0  0  0  0  0  0
   -1.1366   -0.7149    0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5366   -1.3105    0.4229 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6812   -0.0606   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8066    1.5117   -0.1909 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8834   -1.2787    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -0.7054   -1.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4946    0.0483    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1102   -0.3617   -1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  2  1  0
  3  7  1  0
  3  8  1  0
  5  9  1  0
  5 10  1  0
M  CHG  2   1  -1   2   1
M  END
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3D SDF for NP0232771 ((1s)-1,2,4-trithiolan-1-ium-1-olate)


  Mrv1652309062216062D          

  6  6  0  0  1  0            999 V2000
    0.5678    1.9393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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  1  0  0  0  0
  2  6  1  0  0  0  0
M  CHG  2   1  -1   2   1
M  END
> <DATABASE_ID>
NP0232771

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[O-][S@@+]1CSCS1

> <INCHI_IDENTIFIER>
InChI=1S/C2H4OS3/c3-6-2-4-1-5-6/h1-2H2/t6-/m0/s1

> <INCHI_KEY>
HBKXTGFWWYWFAQ-LURJTMIESA-N

> <FORMULA>
C2H4OS3

> <MOLECULAR_WEIGHT>
140.23

> <EXACT_MASS>
139.942428271

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
12.464432503772437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1,2,4-trithiolan-1-ium-1-olate

> <JCHEM_LOGP>
-0.5978523038759458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.851987724767994

> <JCHEM_PKA_STRONGEST_BASIC>
-5.925340569186479

> <JCHEM_POLAR_SURFACE_AREA>
23.06

> <JCHEM_REFRACTIVITY>
31.8487

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1,2,4-trithiolan-1-ium-1-olate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0232771 ((1s)-1,2,4-trithiolan-1-ium-1-olate)

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PDB for NP0232771 ((1s)-1,2,4-trithiolan-1-ium-1-olate)
HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O-1
HETATM    2  S   UNK     0       1.060   2.080   0.000  0.00  0.00           S+1
HETATM    3  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    4  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -0.186   1.175   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   12    0
END

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3D PDB for NP0232771 ((1s)-1,2,4-trithiolan-1-ium-1-olate)
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SMILES for NP0232771 ((1s)-1,2,4-trithiolan-1-ium-1-olate)
[O-][S@@+]1CSCS1
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INCHI for NP0232771 ((1s)-1,2,4-trithiolan-1-ium-1-olate)
InChI=1S/C2H4OS3/c3-6-2-4-1-5-6/h1-2H2/t6-/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC2H4OS3
Average Mass140.2300 Da
Monoisotopic Mass139.94243 Da
IUPAC Name(1S)-1,2,4-trithiolan-1-ium-1-olate
Traditional Name(1S)-1,2,4-trithiolan-1-ium-1-olate
CAS Registry NumberNot Available
SMILES
[O-][S@@+]1CSCS1
InChI Identifier
InChI=1S/C2H4OS3/c3-6-2-4-1-5-6/h1-2H2/t6-/m0/s1
InChI KeyHBKXTGFWWYWFAQ-LURJTMIESA-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
Chondria californicaLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP-0.6ChemAxon
pKa (Strongest Acidic)7.85ChemAxon
pKa (Strongest Basic)-5.9ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.06 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity31.85 m³·mol⁻¹ChemAxon
Polarizability12.46 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General References
  1. LOTUS database [Link]