Mrv0541 02241204112D          

 14 13  0  0  0  0            999 V2000
    2.2836    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1015

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCN(CC)C(=O)S(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO2S/c1-4-7-8-11(6-3)10(12)14(13)9-5-2/h4-9H2,1-3H3

> <INCHI_KEY>
CLVBKBBNAPWYIO-UHFFFAOYSA-N

> <FORMULA>
C10H21NO2S

> <MOLECULAR_WEIGHT>
219.344

> <EXACT_MASS>
219.129299611

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.064387380964792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-N-ethyl-1-(propane-1-sulfinyl)formamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
1.6396673800000001

> <ALOGPS_LOGS>
-1.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7011005790015172

> <JCHEM_POLAR_SURFACE_AREA>
37.38

> <JCHEM_REFRACTIVITY>
61.6483

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butyl-N-ethyl-1-(propane-1-sulfinyl)formamide

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D1015

> <NAME>
Tillam sulfoxide

> <CAS>
51892-60-5

> <SYNONYMS>
Tillam sulphoxide

> <TYPES>
Organic Compound; Amine; Carbamate; Herbicide; Synthetic Compound

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