Mrv0541 02241210132D          

  9 10  0  0  0  0            999 V2000
    0.0829   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0829   -0.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1664    0.3331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663    0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4160    0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6663    0.8329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4160    1.2492    0.0000 O   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  6  1  0  0  0  0
  3  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  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033870

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2SC(C1C)S2=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10OS2/c1-3-4(2)6-8-5(3)9(6)7/h3-6H,1-2H3

> <INCHI_KEY>
MDLUYFYDCNUJHX-UHFFFAOYSA-N

> <FORMULA>
C6H10OS2

> <MOLECULAR_WEIGHT>
162.273

> <EXACT_MASS>
162.017306322

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.958123328136104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dimethyl-5λ⁴,6-dithiabicyclo[2.1.1]hexan-5-one

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
0.8641409203333337

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.038601682892493

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
42.1197

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethyl-5λ⁴,6-dithiabicyclo[2.1.1]hexan-5-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
Zwiebelane B

> <CAS>
120709-22-0

> <SYNONYMS>
Zwiebelane A

$$$$