Mrv0541 05061305182D          

 10 11  0  0  0  0            999 V2000
   -1.3741    1.8023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6097    1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086    0.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -0.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3857   -1.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851   -1.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7758   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9670   -0.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -0.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879    0.7376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4857

> <DATABASE_NAME>
t3db

> <SMILES>
S=C1NC2=C(S1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)

> <INCHI_KEY>
YXIWHUQXZSMYRE-UHFFFAOYSA-N

> <FORMULA>
C7H5NS2

> <MOLECULAR_WEIGHT>
167.251

> <EXACT_MASS>
166.986340545

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.888767164331263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3-dihydro-1,3-benzothiazole-2-thione

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.879384047333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.898007105435802

> <JCHEM_PKA_STRONGEST_BASIC>
-2.162116074374314

> <JCHEM_POLAR_SURFACE_AREA>
12.03

> <JCHEM_REFRACTIVITY>
50.69840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2(3H)-benzothiazolethione

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4857

> <NAME>
2(3H)-Benzothiazolethione

> <CAS>
149-30-4

> <SYNONYMS>
1,3-Benzothiazol-2-yl hydrosulfide; 1,3-Benzothiazole-2-thiol; 155-04-4 (Zinc salt); 2(3h)-Benzothiazolethione, Potassium Salt; 2-Benzothiazolethiol; 2-Benzothiazolethione; 2-Benzothiazolinethione; 2-Benzothiazolyl mercaptan; 2-MBT; 2-Mercapto-Benzothiazole; 2-Mercaptobenzothiazole; 2-Mercaptobenzothiazole (2-MBT); 2-Mercaptobenzothiazole (in liquid mixtures); 2-Mercaptobenzthiazole; 2-Mercptobenzothiazole; 2-Merkaptobenzotiazol; 2-Merkaptobenzthiazol; 2-Thiobenzothiazole; 4162-43-0 (Copper(+2) salt); 7778-70-3 (Potassium salt); Accel M; Accelerator M; Accelerator mercapto; Benzothiazole-2-thiol; Benzothiazole-2-thione; Benzothiazolethiol; Captax; Captax, bismuth(+3) salt; Captax, cobalt(+2) salt; Captax, copper(+2) salt; Captax, lead(+2) salt; Captax, mercury (+2) salt; Captax, potassium salt; Captax, silver(+1) salt; Captax, sodium salt; Captax, zinc salt; Dermacid; Drmacid; Ekagom g; Kaptaks; Kaptax; MBT, captax; Mebetizol; Mebetizole; Mebithizol; Mercapto-Benzothiazole; Mercaptobenzothiazol; Mercaptobenzothiazole; Mercaptobenzthiazole; Mertax; Nocceler m; Nuodeb 84; Nuodex 84; Pennac MBT; Pennac MBT powder; Perkacit MBT; Pneumax MBT; Rokon; Rotax; Royal MBT; Soxinol m; Sulfadene; Thiot ax; Thiotax; Vulkacit m; Vulkacit m, vulkacit merkapto/c; Vulkacit mercapto; Vulkacit mercapto/c

> <TYPES>
Organic Compound; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound

$$$$