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Showing NP-Card for 4-(methylsulfanyl)-1,2-dithiolane (NP0198234)

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Record Information
Version2.0
Created at2022-09-04 16:39:03 UTC
Updated at2022-09-04 16:39:03 UTC
NP-MRD IDNP0198234
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-(methylsulfanyl)-1,2-dithiolane
DescriptionCharatoxin belongs to the class of organic compounds known as 1,2-dithiolanes. These are organic compounds containing a 1,2-dithiolane ring. 1,2-Dithiolane moiety is a 5-membered saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 2- ring positions. 4-(methylsulfanyl)-1,2-dithiolane is found in Chara globularis. Charatoxin is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0198234 (4-(methylsulfanyl)-1,2-dithiolane)


  Mrv1533004201506282D          

  7  7  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
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3D MOL for NP0198234 (4-(methylsulfanyl)-1,2-dithiolane)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4594   -0.4151    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8793   -1.2474   -0.1648 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4842   -0.1973    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4043    1.0825   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    2.0997    0.2087 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9664    0.4034    0.7712 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8201   -0.8290    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -0.2554    1.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970    0.5917   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2577   -1.0106   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.0531    1.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    1.5335   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542    0.8649   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -0.8846   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623   -1.7895    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  3  1  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  7 14  1  0
  7 15  1  0
M  END
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3D SDF for NP0198234 (4-(methylsulfanyl)-1,2-dithiolane)


  Mrv1533004201506282D          

  7  7  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  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 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0198234

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CSC1CSSC1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S3/c1-5-4-2-6-7-3-4/h4H,2-3H2,1H3

> <INCHI_KEY>
JRRLOZZRIAGLOB-UHFFFAOYSA-N

> <FORMULA>
C4H8S3

> <MOLECULAR_WEIGHT>
152.29

> <EXACT_MASS>
151.97881378

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
15.574527878711793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(methylsulfanyl)-1,2-dithiolane

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.381640558

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
42.166900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(methylsulfanyl)-1,2-dithiolane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0198234 (4-(methylsulfanyl)-1,2-dithiolane)

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PDB for NP0198234 (4-(methylsulfanyl)-1,2-dithiolane)
HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  S   UNK     0       1.060   3.620   0.000  0.00  0.00           S+0
HETATM    3  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  S   UNK     0       1.830  -0.290   0.000  0.00  0.00           S+0
HETATM    6  S   UNK     0       0.290  -0.290   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    3                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END

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3D PDB for NP0198234 (4-(methylsulfanyl)-1,2-dithiolane)
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SMILES for NP0198234 (4-(methylsulfanyl)-1,2-dithiolane)
CSC1CSSC1
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INCHI for NP0198234 (4-(methylsulfanyl)-1,2-dithiolane)
InChI=1S/C4H8S3/c1-5-4-2-6-7-3-4/h4H,2-3H2,1H3
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Synonyms
ValueSource
4-Methylthio-1,2-dithiolaneMeSH
Chemical FormulaC4H8S3
Average Mass152.2900 Da
Monoisotopic Mass151.97881 Da
IUPAC Name4-(methylsulfanyl)-1,2-dithiolane
Traditional Name4-(methylsulfanyl)-1,2-dithiolane
CAS Registry NumberNot Available
SMILES
CSC1CSSC1
InChI Identifier
InChI=1S/C4H8S3/c1-5-4-2-6-7-3-4/h4H,2-3H2,1H3
InChI KeyJRRLOZZRIAGLOB-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
Chara globularisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1,2-dithiolanes. These are organic compounds containing a 1,2-dithiolane ring. 1,2-Dithiolane moiety is a 5-membered  saturated aliphatic ring with three carbon atoms, and two sulfur atoms at the 1- and 2- ring positions.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDithiolanes  
Sub Class1,2-dithiolanes  
Direct Parent1,2-dithiolanes  
Alternative Parents
Substituents
  • 1,2-dithiolane
    • 

  • Organic disulfide
    • 

  • Dialkylthioether
    • 

  • Sulfenyl compound
    • 

  • Thioether
    • 

  • Hydrocarbon derivative
    • 

  • Organosulfur compound
    • 

  • 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
logP1.83ALOGPS
logP1.38ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity42.17 m³·mol⁻¹ChemAxon
Polarizability15.57 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 Compound156360  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]