Mrv1909 09252021402D          

  7  7  0  0  0  0            999 V2000
    0.0202   -0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751    0.4836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -0.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5052   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    0.9685    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0598    0.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15884

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1SC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3

> <INCHI_KEY>
BEGLCMHJXHIJLR-UHFFFAOYSA-N

> <FORMULA>
C4H5NOS

> <MOLECULAR_WEIGHT>
115.15

> <EXACT_MASS>
115.009184959

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
10.872407460885563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.09

> <JCHEM_LOGP>
0.23101587433333332

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.985529934108183

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
30.510299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methylisothiazolinone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15884

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylisothiazolinone

> <SYNONYMS>
2-Methyl-3-isothiazolone; 2-Methyl-3(2H)-isothiazolone; 2-Methyl-4-isothiazolin-3-one; 2-Methyl-4-isothiazoline-3-ketone; 2-Methyl-4-isothiazoline-3-one; N-Methylisothiazolin-3-one

> <PRODUCTS>
75% Alcohol Wipes; Alcohol Wipes; Alcohol disinfectant wipes; Alcohol wipes; Anti-Bacterial Multi-Purpose Cleaning Wipes; Antibacterial wipes; Disinfecting Alcohol Wipes; Disinfecting Wipes; Hand Sanitizing Wipes; Sanitary alcohol disinfectant wipes

$$$$