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Showing NP-Card for methyl 1,2,3-trithiane-5-carboxylate (NP0200591)

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Record Information
Version2.0
Created at2022-09-04 19:28:17 UTC
Updated at2022-09-04 19:28:17 UTC
NP-MRD IDNP0200591
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 1,2,3-trithiane-5-carboxylate
DescriptionMethyl 1,2,3-trithiane-5-carboxylate belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms. methyl 1,2,3-trithiane-5-carboxylate is found in Asparagus officinalis. Methyl 1,2,3-trithiane-5-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0200591 (methyl 1,2,3-trithiane-5-carboxylate)


  Mrv1533004161522022D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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  2  0  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  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
Download

3D MOL for NP0200591 (methyl 1,2,3-trithiane-5-carboxylate)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.7845    0.3691   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    0.2855   -0.1440 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6713   -0.7377    0.4727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2593   -1.6342    1.0946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8280   -0.6696    0.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1768   -0.7199   -1.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8039   -0.0335   -1.5179 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278    2.0936   -1.2670 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581    2.0903    0.3167 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2957    0.4872    1.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2072   -0.4636    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1407    0.2657   -1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    1.3665    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2078   -1.5943    0.8157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820   -0.1746   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -1.7698   -1.4604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7170    0.5182    2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3506    0.3211    1.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
 10 17  1  0
 10 18  1  0
M  END
Download

3D SDF for NP0200591 (methyl 1,2,3-trithiane-5-carboxylate)


  Mrv1533004161522022D          

 10 10  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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  2  0  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  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200591

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1CSSSC1

> <INCHI_IDENTIFIER>
InChI=1S/C5H8O2S3/c1-7-5(6)4-2-8-10-9-3-4/h4H,2-3H2,1H3

> <INCHI_KEY>
UALKPNHMPOQHCG-UHFFFAOYSA-N

> <FORMULA>
C5H8O2S3

> <MOLECULAR_WEIGHT>
196.3

> <EXACT_MASS>
195.96864302

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
18.52661521884798

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 1,2,3-trithiane-5-carboxylate

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.5346880313333333

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.081816970442583

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.488400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.55e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1,2,3-trithiane-5-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0200591 (methyl 1,2,3-trithiane-5-carboxylate)

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PDB for NP0200591 (methyl 1,2,3-trithiane-5-carboxylate)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  S   UNK     0       2.667  -0.000   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       1.334  -0.770   0.000  0.00  0.00           S+0
HETATM    9  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0200591 (methyl 1,2,3-trithiane-5-carboxylate)
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SMILES for NP0200591 (methyl 1,2,3-trithiane-5-carboxylate)
COC(=O)C1CSSSC1
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INCHI for NP0200591 (methyl 1,2,3-trithiane-5-carboxylate)
InChI=1S/C5H8O2S3/c1-7-5(6)4-2-8-10-9-3-4/h4H,2-3H2,1H3
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View in JSmol
Synonyms
ValueSource
Methyl 1,2,3-trithiane-5-carboxylic acidGenerator
Chemical FormulaC5H8O2S3
Average Mass196.3000 Da
Monoisotopic Mass195.96864 Da
IUPAC Namemethyl 1,2,3-trithiane-5-carboxylate
Traditional Namemethyl 1,2,3-trithiane-5-carboxylate
CAS Registry NumberNot Available
SMILES
COC(=O)C1CSSSC1
InChI Identifier
InChI=1S/C5H8O2S3/c1-7-5(6)4-2-8-10-9-3-4/h4H,2-3H2,1H3
InChI KeyUALKPNHMPOQHCG-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
Asparagus officinalisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trithianes. These are organic compounds containing a six-member aliphatic saturated heterocycle made up of three sulfur atoms and three carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassTrithianes  
Sub ClassNot Available
Direct ParentTrithianes  
Alternative Parents
Substituents
  • Trithiane
    • 

  • Methyl ester
    • 

  • Organic trisulfide
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP1.38ALOGPS
logP1.53ChemAxon
logS-2.1ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.49 m³·mol⁻¹ChemAxon
Polarizability18.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]