Mrv0541 02241217422D          

 11 12  0  0  0  0            999 V2000
   -0.6063    0.5257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6063   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1728   -0.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6877    0.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    1.4966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1728    1.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011171

> <DATABASE_NAME>
foodb

> <SMILES>
CSC1=NC2=CC=CC=C2S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3

> <INCHI_KEY>
UTBVIMLZIRIFFR-UHFFFAOYSA-N

> <FORMULA>
C8H7NS2

> <MOLECULAR_WEIGHT>
181.278

> <EXACT_MASS>
181.001990609

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.961189285517406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(methylsulfanyl)-1,3-benzothiazole

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.4259389086666667

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.129619124215721

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
49.3609

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylthio)benzothiazole

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB011171

> <GENERIC_NAME>
2-(Methylthio)benzothiazole

$$$$