Mrv1652306031608592D          

  9  8  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  5  3  1  0  0  0  0
  7  4  1  4  0  0  0
  7  6  2  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM010161

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN=C(S)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NOS/c1-4-7-6(9)8-5(2)3/h5H,4H2,1-3H3,(H,7,9)

> <INCHI_KEY>
KIACEOHPIRTHMI-UHFFFAOYSA-N

> <FORMULA>
C6H13NOS

> <MOLECULAR_WEIGHT>
147.24

> <EXACT_MASS>
147.071785217

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
16.43623816606429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl N-ethyl-1-sulfanylmethanecarboximidate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.242921621

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.946977420306638

> <JCHEM_PKA_STRONGEST_BASIC>
4.499713422105539

> <JCHEM_POLAR_SURFACE_AREA>
21.59

> <JCHEM_REFRACTIVITY>
41.8198

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl N-ethyl-1-sulfanylmethanecarboximidate

> <JCHEM_VEBER_RULE>
1

> <NAME>
Carbamothioic acid, ethyl-, O-(1-methylethyl) ester

> <CAS>
141-98-0

> <SYNONYMS>
O-isopropyl ethylthiocarbamate

$$$$