6427880
  Mrv0541 02241223132D          

  7  7  0  0  1  0            999 V2000
    3.1022   -0.6348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5147    0.6348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.6348    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696   -0.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4347   -0.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5542   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  6  0  0  0
  5  7  1  6  0  0  0
M  END
> <DATABASE_ID>
YMDB01456

> <DATABASE_NAME>
YMDB

> <SMILES>
C[C@H]1SS[C@@H](C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8S3/c1-3-5-4(2)7-6-3/h3-4H,1-2H3/t3-,4+

> <INCHI_KEY>
HFRUNLRFNNTTPQ-ZXZARUISSA-N

> <FORMULA>
C4H8S3

> <MOLECULAR_WEIGHT>
152.301

> <EXACT_MASS>
151.978812326

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.544109622185758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,5S)-3,5-dimethyl-1,2,4-trithiolane

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
2.030678283

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
41.775299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S)-3,5-dimethyl-1,2,4-trithiolane

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01456

> <GENERIC_NAME>
cis-3,5-Dimethyl-1,2,4-trithiolane

> <SYNONYMS>
1,3-Dithiolane, 2-methyl-; 2-Methyl-1,3-dithiolane

$$$$