Mrv0541 02241217562D          

 11 12  0  0  0  0            999 V2000
   -0.0420    1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7005    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0420   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005   -1.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4430   -0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    0.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7005    1.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430    1.4434    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  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>
CHEM006858

> <DATABASE_NAME>
chemdb

> <SMILES>
SC1=CC2=C(C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8S/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

> <INCHI_KEY>
RFCQDOVPMUSZMN-UHFFFAOYSA-N

> <FORMULA>
C10H8S

> <MOLECULAR_WEIGHT>
160.236

> <EXACT_MASS>
160.034670946

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.812520438004373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
naphthalene-2-thiol

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.0559297523333333

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.739962913226866

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
50.517999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-naphthalenethiol

> <JCHEM_VEBER_RULE>
1

> <NAME>
2-NAPHTHALENTHIOL

> <CAS>
91-60-1

> <SYNONYMS>
2-Naphthalenethiol

$$$$