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Showing NP-Card for 2,5-Dimethyl-1,4-dithiane-2,5-diol (NP0337756)

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Record Information
Version2.0
Created at2024-09-11 12:16:56 UTC
Updated at2024-09-11 12:16:56 UTC
NP-MRD IDNP0337756
Secondary Accession NumbersNone
Natural Product Identification
Common Name2,5-Dimethyl-1,4-dithiane-2,5-diol
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337756 (2,5-Dimethyl-1,4-dithiane-2,5-diol)


  Mrv2104 05262314492D          

 10 10  0  0  0  0            999 V2000
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.0445    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
    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
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -1.0445    0.0000 O   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
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
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3D MOL for NP0337756 (2,5-Dimethyl-1,4-dithiane-2,5-diol)

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3D SDF for NP0337756 (2,5-Dimethyl-1,4-dithiane-2,5-diol)

  Mrv2104 05262314492D          

 10 10  0  0  0  0            999 V2000
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448   -1.0445    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
    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
    1.2448    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -1.0445    0.0000 O   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
    1.4289    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337756

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(O)CSC(C)(O)CS1

> <INCHI_IDENTIFIER>
InChI=1/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3

> <INCHI_KEY>
NHKIYYMFGJBOTK-UHFFFAOYNA-N

> <FORMULA>
C6H12O2S2

> <MOLECULAR_WEIGHT>
180.28

> <EXACT_MASS>
180.027871974

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
18.028697174086616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.2723451179999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.841276866438735

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.205252303016884

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4521521225569907

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
46.871199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dimethyl-1,4-dithiane-2,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337756 (2,5-Dimethyl-1,4-dithiane-2,5-diol)
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PDB for NP0337756 (2,5-Dimethyl-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       0.344   3.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.324  -1.950   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.324   3.490   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.344  -1.950   0.000  0.00  0.00           O+0
HETATM    9  S   UNK     0       0.000   1.540   0.000  0.00  0.00           S+0
HETATM   10  S   UNK     0       2.667   0.000   0.000  0.00  0.00           S+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    5   10                                                       
CONECT    4    6    9                                                       
CONECT    5    1    3    7    9                                             
CONECT    6    2    4    8   10                                             
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    4    5                                                       
CONECT   10    3    6                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0337756 (2,5-Dimethyl-1,4-dithiane-2,5-diol)
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SMILES for NP0337756 (2,5-Dimethyl-1,4-dithiane-2,5-diol)
CC1(O)CSC(C)(O)CS1
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INCHI for NP0337756 (2,5-Dimethyl-1,4-dithiane-2,5-diol)
InChI=1/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3
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SynonymsNot Available
Chemical FormulaC6H12O2S2
Average Mass180.2800 Da
Monoisotopic Mass180.02787 Da
IUPAC Name2,5-dimethyl-1,4-dithiane-2,5-diol
Traditional Name2,5-dimethyl-1,4-dithiane-2,5-diol
CAS Registry NumberNot Available
SMILES
CC1(O)CSC(C)(O)CS1
InChI Identifier
InChI=1/C6H12O2S2/c1-5(7)3-10-6(2,8)4-9-5/h7-8H,3-4H2,1-2H3
InChI KeyNHKIYYMFGJBOTK-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
logP0.27ChemAxon
pKa (Strongest Acidic)13.21ChemAxon
pKa (Strongest Basic)-3.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.87 m³·mol⁻¹ChemAxon
Polarizability18.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available