Mrv0541 05061311332D          

 11 10  0  0  0  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033301

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC(=O)OC(C)C(=O)SC

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O3S/c1-4-6(8)10-5(2)7(9)11-3/h5H,4H2,1-3H3

> <INCHI_KEY>
VCLWCQBHEOFVMO-UHFFFAOYSA-N

> <FORMULA>
C7H12O3S

> <MOLECULAR_WEIGHT>
176.233

> <EXACT_MASS>
176.05071494

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.839192746160453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(methylsulfanyl)-1-oxopropan-2-yl propanoate

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
1.5703553023333334

> <ALOGPS_LOGS>
-1.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.302718640639761

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
43.68300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(methylsulfanyl)-1-oxopropan-2-yl propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Methylthio 2-(propanoyloxy)propanoate

$$$$