Mrv1652306031605442D          

 18 18  0  0  0  0            999 V2000
   -7.7808    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0664    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3519    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6374    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4940    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651    1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716    0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    1.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1412    0.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0565    1.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361    1.9074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3841    1.2173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 12  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010754

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCOC1CCS(=O)(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O3S/c1-2-3-4-5-6-7-8-9-11-17-14-10-12-18(15,16)13-14/h14H,2-13H2,1H3

> <INCHI_KEY>
ZMLKENVAWQJBIR-UHFFFAOYSA-N

> <FORMULA>
C14H28O3S

> <MOLECULAR_WEIGHT>
276.44

> <EXACT_MASS>
276.175915936

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50411013536929

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(decyloxy)-1lambda6-thiolane-1,1-dione

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
2.8959440539999997

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.15361117927931

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
75.04309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(decyloxy)-1lambda6-thiolane-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Thiophene, 3-(decyloxy)tetrahydro-, 1,1-dioxide

> <CAS>
18760-44-6

> <SYNONYMS>
3-decyloxysulfolane

$$$$