Mrv0541 02241221002D          

 13 12  0  0  0  0            999 V2000
    9.2368   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224   -3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658   -2.0329    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802   -3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006012

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCOC(=O)CC(C)S

> <INCHI_IDENTIFIER>
InChI=1S/C10H20O2S/c1-3-4-5-6-7-12-10(11)8-9(2)13/h9,13H,3-8H2,1-2H3

> <INCHI_KEY>
HDYQKQAKXIPCAP-UHFFFAOYSA-N

> <FORMULA>
C10H20O2S

> <MOLECULAR_WEIGHT>
204.33

> <EXACT_MASS>
204.118400574

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.165237030460368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl 3-sulfanylbutanoate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.1195158329999995

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.005971465435184

> <JCHEM_PKA_STRONGEST_BASIC>
-7.044733414437967

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.3866

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl 3-sulfanylbutanoate

> <JCHEM_VEBER_RULE>
1

> <NAME>
HEXYL 3-MERCAPTOBUTANOATE

> <CAS>
796857-79-9

$$$$