Mrv1572004221605262D          

  7  5  0  0  0  0            999 V2000
    0.9625   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9625    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6875    0.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5125    0.4763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019111

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CN(C)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NS.ClH/c1-5(2)3-4-6;/h6H,3-4H2,1-2H3;1H

> <INCHI_KEY>
NRVFDGZJTPCULU-UHFFFAOYSA-N

> <FORMULA>
C4H12ClNS

> <MOLECULAR_WEIGHT>
141.66

> <EXACT_MASS>
141.0378983

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
12.577609406365088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(dimethylamino)ethane-1-thiol hydrochloride

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
0.318042667794959

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.153179166745774

> <JCHEM_PKA_STRONGEST_BASIC>
8.92794169804418

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
32.462999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
captamine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
N,N-Dimethylcysteamine hydrochloride

> <CAS>
13242-44-9

$$$$