Mrv1652306031608392D          

 18 17  0  0  0  0            999 V2000
   -0.5459    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    4.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393    1.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    3.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0025    2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080    3.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7951    2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    3.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283    3.1731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9933    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3896    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2191    4.2027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    2.8299    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
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 12  2  0  0  0  0
 16  3  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 11  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044893

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCN(CCCC)C(=S)SCCC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C13H25NO2S2/c1-4-6-9-14(10-7-5-2)13(17)18-11-8-12(15)16-3/h4-11H2,1-3H3

> <INCHI_KEY>
HOZLJOUMYIBQLE-UHFFFAOYSA-N

> <FORMULA>
C13H25NO2S2

> <MOLECULAR_WEIGHT>
291.47

> <EXACT_MASS>
291.132671397

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
33.470065000672776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-[(dibutylcarbamothioyl)sulfanyl]propanoate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.085764196333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033213837105973

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
83.519

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-[(dibutylcarbamothioyl)sulfanyl]propanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
methyl 3-[[(dibutylamino)thioxomethyl]thio]propanoate

> <CAS>
32750-89-3

$$$$