Mrv0541 02231215442D          

  7  6  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -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 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB01803

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(C)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C5H13NS/c1-6(2,3)4-5-7/h4-5H2,1-3H3/p+1

> <INCHI_KEY>
VFUGTBZQGUVGEX-UHFFFAOYSA-O

> <FORMULA>
C5H14NS

> <MOLECULAR_WEIGHT>
120.236

> <EXACT_MASS>
120.084695143

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9980302208246449

> <JCHEM_AVERAGE_POLARIZABILITY>
14.660985568466822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-sulfanylethyl)azanium

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-3.5668072268050786

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.704726150382482

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.3766

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01803

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01369

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(Trimethylammonium)Ethyl Thiol

$$$$