Mrv0541 02241221442D          

  9  9  0  0  0  0            999 V2000
    0.0278    1.5066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4403    0.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    0.2371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6396    1.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4799    1.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005340

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1SSC(CC)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12S3/c1-3-5-7-6(4-2)9-8-5/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
WQXXXHMEBYGSBG-UHFFFAOYSA-N

> <FORMULA>
C6H12S3

> <MOLECULAR_WEIGHT>
180.354

> <EXACT_MASS>
180.010112454

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.69509430626558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-diethyl-1,2,4-trithiolane

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.3044245389999998

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.7129

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-diethyl-1,2,4-trithiolane

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+/-)-CIS- AND TRANS-3,5-DIETHYL-1,2,4-TRITHIOLANE

> <CAS>
54644-28-9

$$$$