3D structure for Isoindolin-1,3-Dithione (DB17936)

11745214
  -OEChem-06262315363D

16 17  0     0  0  0  0  0  0999 V2000
   -1.8233   -2.6902   -0.0006 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8237    2.6901    0.0004 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9910   -0.0001   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1635   -0.6976    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    0.6975    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2299   -1.1428    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2301    1.1427   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3432   -1.4208    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431    1.4209   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -0.7032    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.7036   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049   -0.0002   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -2.5047    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3571    2.5047   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -1.2374    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    1.2379   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17936

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
S=C1NC(=S)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C8H5NS2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-4H,(H,9,10,11)

> <INCHI_KEY>
CMTSCLKCQBPLSH-UHFFFAOYSA-N

> <FORMULA>
C8H5NS2

> <MOLECULAR_WEIGHT>
179.26

> <EXACT_MASS>
178.986341513

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.914970607321898e-15

> <JCHEM_AVERAGE_POLARIZABILITY>
18.350396676542303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1H-isoindole-1,3-dithione

> <JCHEM_LOGP>
2.4731622069999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.308479075007037

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
55.29660000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2H-isoindole-1,3-dithione

> <JCHEM_VEBER_RULE>
1

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for Isoindolin-1,3-Dithione (DB17936)

Structure for Isoindolin-1,3-Dithione (DB17936)