Mrv1718007031818132D          

  8  8  0  0  0  0            999 V2000
    0.2773    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448    0.0710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351   -0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3901    0.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1748    0.3260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1748   -1.3811    0.0000 Cl  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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14197

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1SC(Cl)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3

> <INCHI_KEY>
DHNRXBZYEKSXIM-UHFFFAOYSA-N

> <FORMULA>
C4H4ClNOS

> <MOLECULAR_WEIGHT>
149.59

> <EXACT_MASS>
148.9702126

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.123534900892661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-chloro-2-methyl-2,3-dihydro-1,2-thiazol-3-one

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.3513124026666667

> <ALOGPS_LOGS>
-0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.901566460725285

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
44.51930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylchloroisothiazolinone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB14197

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Methylchloroisothiazolinone

> <SYNONYMS>
4-Isothiazolin-3-one, 5-chloro-2-methyl-; 5-Chloro-2-methyl-3(2H)-isothiazolone; 5-Chloro-N-methylisothiazolin-3-one

> <PRODUCTS>
Anti-Bacterial Multi-Purpose Cleaning Wipes; Hand Sanitizing Wipes; T.R.U.E. Test Thin-Layer Rapid Use Patch Test

$$$$