Mrv0541 02241211192D          

 14 14  0  0  0  0            999 V2000
   -0.3196    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9027    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    1.1950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779    1.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327    0.0276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -0.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -1.3804    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    0.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002   -0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7748   -1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0502   -2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028864

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(N)C(=O)NC1C(C)(C)SC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2OS/c1-6(11)7(13)12-8-9(2,3)14-10(8,4)5/h6,8H,11H2,1-5H3,(H,12,13)

> <INCHI_KEY>
VAVRZFPMKSCTDL-UHFFFAOYSA-N

> <FORMULA>
C10H20N2OS

> <MOLECULAR_WEIGHT>
216.344

> <EXACT_MASS>
216.129633962

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.16267337917292

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-(2,2,4,4-tetramethylthietan-3-yl)propanamide

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
0.5499544223333326

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.415332022334049

> <JCHEM_PKA_STRONGEST_BASIC>
8.388080886982634

> <JCHEM_POLAR_SURFACE_AREA>
55.120000000000005

> <JCHEM_REFRACTIVITY>
60.249300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-(2,2,4,4-tetramethylthietan-3-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
(R)-2-Amino-N-(2,2,4,4-tetramethyl-3-thietanyl)propanamide

> <CAS>
80875-07-6

$$$$