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Showing NP-Card for 1,4-Dithiane-2,5-diol (NP0338211)

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Record Information
Version2.0
Created at2024-09-11 14:22:02 UTC
Updated at2024-09-11 14:22:02 UTC
NP-MRD IDNP0338211
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,4-Dithiane-2,5-diol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338211 (1,4-Dithiane-2,5-diol)


  Mrv2104 05262316542D          

  8  8  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
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3D MOL for NP0338211 (1,4-Dithiane-2,5-diol)

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3D SDF for NP0338211 (1,4-Dithiane-2,5-diol)

  Mrv2104 05262316542D          

  8  8  0  0  0  0            999 V2000
    1.4289    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   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
    0.0000    0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  2  1  0  0  0  0
  8  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338211

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1CSC(O)CS1

> <INCHI_IDENTIFIER>
InChI=1/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2

> <INCHI_KEY>
YUIOPHXTILULQC-UHFFFAOYNA-N

> <FORMULA>
C4H8O2S2

> <MOLECULAR_WEIGHT>
152.23

> <EXACT_MASS>
151.996571846

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
14.516688274402535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dithiane-2,5-diol

> <JCHEM_LOGP>
-0.3771902593333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.021323216368422

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.380726537765442

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3753996922779694

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
37.014399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dihydroxy-1,4-dithiane

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0338211 (1,4-Dithiane-2,5-diol)
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PDB for NP0338211 (1,4-Dithiane-2,5-diol)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    7  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
HETATM    8  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
CONECT    1    3    7                                                       
CONECT    2    4    8                                                       
CONECT    3    1    5    8                                                  
CONECT    4    2    6    7                                                  
CONECT    5    3                                                            
CONECT    6    4                                                            
CONECT    7    1    4                                                       
CONECT    8    2    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0338211 (1,4-Dithiane-2,5-diol)
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SMILES for NP0338211 (1,4-Dithiane-2,5-diol)
OC1CSC(O)CS1
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INCHI for NP0338211 (1,4-Dithiane-2,5-diol)
InChI=1/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
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SynonymsNot Available
Chemical FormulaC4H8O2S2
Average Mass152.2300 Da
Monoisotopic Mass151.99657 Da
IUPAC Name1,4-dithiane-2,5-diol
Traditional Name2,5-dihydroxy-1,4-dithiane
CAS Registry NumberNot Available
SMILES
OC1CSC(O)CS1
InChI Identifier
InChI=1/C4H8O2S2/c5-3-1-7-4(6)2-8-3/h3-6H,1-2H2
InChI KeyYUIOPHXTILULQC-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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-0.38ChemAxon
pKa (Strongest Acidic)13.38ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.01 m³·mol⁻¹ChemAxon
Polarizability14.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available