Mrv1572004251602552D          

 13 13  0  0  0  0            999 V2000
    6.0794    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244    0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1849    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2215    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3649    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  1  0  0  0  0
  8  3  2  0  0  0  0
  8  7  1  0  0  0  0
  9  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  1  1  0  0  0  0
 11  9  1  0  0  0  0
 12  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006587

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)CCSCC1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C9H12O3S/c1-11-9(10)4-6-13-7-8-3-2-5-12-8/h2-3,5H,4,6-7H2,1H3

> <INCHI_KEY>
MXXNUXUTQGTBGJ-UHFFFAOYSA-N

> <FORMULA>
C9H12O3S

> <MOLECULAR_WEIGHT>
200.25

> <EXACT_MASS>
200.05071542

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
21.26422400663884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-{[(furan-2-yl)methyl]sulfanyl}propanoate

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.5057259750000003

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.903083145017893

> <JCHEM_POLAR_SURFACE_AREA>
39.44

> <JCHEM_REFRACTIVITY>
51.700700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
METHYL 3-(FURFURYLTHIO)PROPIONATE

> <CAS>
94278-26-9

$$$$