Mrv0541 02241216252D          

  9  9  0  0  0  0            999 V2000
    1.4030   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    0.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813   -0.0008    0.0000 S   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
  2  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005361

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1NC(C)SC(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NS2/c1-4-7-5(2)9-6(3)8-4/h4-7H,1-3H3

> <INCHI_KEY>
FBMVFHKKLDGLJA-UHFFFAOYSA-N

> <FORMULA>
C6H13NS2

> <MOLECULAR_WEIGHT>
163.304

> <EXACT_MASS>
163.048940801

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.2182182372989

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-trimethyl-1,3,5-dithiazinane

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.3869346830000002

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.873199144015221

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
46.346599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trimethyl-1,3,5-dithiazinane

> <JCHEM_VEBER_RULE>
1

> <NAME>
DIHYDRO-2,4,6-TRIMETHYL-4H-1,3,5-DITHIAZINE

> <CAS>
86241-90-9

> <SYNONYMS>
(2a,4a,6a)-Thialdine; Thialdine

$$$$