Mrv0541 05061306262D          

 12 11  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005558

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)CCCSC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O3S/c1-3-11-8(10)5-4-6-12-7(2)9/h3-6H2,1-2H3

> <INCHI_KEY>
AKUUBUQNHOTPHG-UHFFFAOYSA-N

> <FORMULA>
C8H14O3S

> <MOLECULAR_WEIGHT>
190.26

> <EXACT_MASS>
190.066365004

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.585298884749754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-(acetylsulfanyl)butanoate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.0797591446666661

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.977311098080645

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
48.81440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-(acetylsulfanyl)butanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ETHYL 4-(ACETYLTHIO)BUTYRATE

> <CAS>
104228-51-5

$$$$