3D structure for (4R,5R)-1,2-dithiane-4,5-diol (DB01822)

439407
  -OEChem-10051719433D

16 16  0     1  0  0  0  0  0999 V2000
   -1.8112   -1.0191   -0.1240 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    1.0117    0.1241 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982   -1.5268    0.9903 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0916    1.5313   -0.9904 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9631   -0.7418   -0.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9599    0.7457    0.1941 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2408   -1.2264   -1.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2456    1.2254    1.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545   -0.9357   -0.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8557    0.9399    0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2968   -0.7129   -1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1348   -2.2981   -1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2996    0.7084    1.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460    2.2966    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9177   -1.2517    1.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1379    2.4645   -0.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01822

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YPGMOWHXEQDBBV-IMJSIDKUSA-N/SDF?record_type=3d

> <SMILES>
O[C@H]1CSSC[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4-/m0/s1

> <INCHI_KEY>
YPGMOWHXEQDBBV-IMJSIDKUSA-N

> <FORMULA>
C4H8O2S2

> <MOLECULAR_WEIGHT>
152.235

> <EXACT_MASS>
151.99657088

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.459346590050802e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
14.18180862329522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5R)-1,2-dithiane-4,5-diol

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.5909905626666665

> <ALOGPS_LOGS>
-0.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.903570118541026

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.476841094082925

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3333591853447033

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
37.2684

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (4R,5R)-1,2-dithiane-4,5-diol (DB01822)

Structure for (4R,5R)-1,2-dithiane-4,5-diol (DB01822)