Mrv1572004191601182D          

  7  7  0  0  0  0            999 V2000
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004330

> <DATABASE_NAME>
chemdb

> <SMILES>
O=S1(=O)CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3S/c4-7(5)3-1-2-6-7/h1-3H2

> <INCHI_KEY>
FSSPGSAQUIYDCN-UHFFFAOYSA-N

> <FORMULA>
C3H6O3S

> <MOLECULAR_WEIGHT>
122.14

> <EXACT_MASS>
122.003765227

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.483830779221947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2λ⁶-oxathiolane-2,2-dione

> <ALOGPS_LOGP>
-0.86

> <JCHEM_LOGP>
-0.5417888329999999

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
24.034000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sultone

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propane sultone

> <CAS>
1120-71-4

> <SYNONYMS>
1,2-Oxathiolane, 2,2-dioxide; 1,2λ⁶-oxathiolane-2,2-dione; 1,3-Propane sultone; 1,3-propanesultone

$$$$