Mrv0541 02231219282D          

  7  7  0  0  0  0            999 V2000
   10.9622   -6.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6302   -6.1044    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2165   -7.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2972   -6.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0416   -7.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2879   -6.4013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7848   -7.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  2  0  0  0  0
  7  3  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB022949

> <DATABASE_NAME>
foodb

> <SMILES>
NC1CCSC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2

> <INCHI_KEY>
KIWQWJKWBHZMDT-UHFFFAOYSA-N

> <FORMULA>
C4H7NOS

> <MOLECULAR_WEIGHT>
117.169

> <EXACT_MASS>
117.024834541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.432562330235712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminothiolan-2-one

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-0.250338875

> <ALOGPS_LOGS>
-0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.8258042417703395

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
29.7591

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.93e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
DL-homocysteine thiolactone

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB022949

> <GENERIC_NAME>
Homocysteine thiolactone

$$$$