Mrv1652306031606342D          

 16 17  0  0  0  0            999 V2000
    1.3801    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070    1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7620    2.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    4.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6820    1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1891    3.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    2.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9195    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0945    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    3.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801    4.7036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271    2.1562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4045    2.7986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 14  1  1  0  0  0  0
 14 10  1  0  0  0  0
 15  6  1  0  0  0  0
 15  8  1  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043064

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C(O)(C1=CC=CS1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O3S2/c1-14-10(12)11(13,8-4-2-6-15-8)9-5-3-7-16-9/h2-7,13H,1H3

> <INCHI_KEY>
SYHWYWHVEQQDMO-UHFFFAOYSA-N

> <FORMULA>
C11H10O3S2

> <MOLECULAR_WEIGHT>
254.32

> <EXACT_MASS>
254.00713653

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
24.694163221576353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-hydroxy-2,2-bis(thiophen-2-yl)acetate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.52920389

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.353632375601423

> <JCHEM_PKA_STRONGEST_BASIC>
-4.831121198911936

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
62.031

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl hydroxybis(thiophen-2-yl)acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-Thiopheneacetic acid, a-hydroxy-a-2-thienyl-, methyl ester

> <CAS>
26447-85-8

$$$$