Mrv0541 05061305462D          

 11 10  0  0  0  0            999 V2000
    5.6349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 11  3  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007664

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)CCSCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4S/c7-5(8)1-3-11-4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)

> <INCHI_KEY>
ODJQKYXPKWQWNK-UHFFFAOYSA-N

> <FORMULA>
C6H10O4S

> <MOLECULAR_WEIGHT>
178.206

> <EXACT_MASS>
178.029979498

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.457906120756377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2-carboxyethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.44601566233333323

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.607405012362791

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8559006401161873

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
40.5581

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propanoic acid, 3,3'-thiobis-

> <JCHEM_VEBER_RULE>
0

> <NAME>
THIODIPROPIONIC ACID

> <CAS>
111-17-1

> <SYNONYMS>
3,3'-Thiobispropanoic acid; 3,3'-thiodi(propionic acid); 3-[(2-carboxyethyl)sulfanyl]propanoic acid; Bis(2-carboxyethyl) sulfide; Propanoic acid, 3,3'-thiobis-

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