Mrv0541 05061306042D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026603

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1NCCS1

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NS/c1-4-5-2-3-6-4/h4-5H,2-3H2,1H3

> <INCHI_KEY>
DQMLFUMEBNHPPB-UHFFFAOYSA-N

> <FORMULA>
C4H9NS

> <MOLECULAR_WEIGHT>
103.186

> <EXACT_MASS>
103.045569983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.458167751713273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-1,3-thiazolidine

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.379560689

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.69359463905984

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
29.7431

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-1,3-thiazolidine

> <JCHEM_VEBER_RULE>
1

> <NAME>
(±)-2-Methylthiazolidine

$$$$