Mrv1572004191604162D          

 29 28  0  0  0  0            999 V2000
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    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -1.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    2.5559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9684   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    2.8875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  2  0  0  0  0
 20 15  2  0  0  0  0
 21 16  2  0  0  0  0
 22  9  1  0  0  0  0
 22 13  1  0  0  0  0
 23 10  1  0  0  0  0
 23 14  1  0  0  0  0
 24 11  1  0  0  0  0
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 25 16  1  0  0  0  0
 26  5  1  0  0  0  0
 27  6  1  0  0  0  0
 28  7  1  0  0  0  0
 29  8  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM014945

> <DATABASE_NAME>
chemdb

> <SMILES>
SCCC(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O8S4/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h26-29H,1-12H2

> <INCHI_KEY>
JOBBTVPTPXRUBP-UHFFFAOYSA-N

> <FORMULA>
C17H28O8S4

> <MOLECULAR_WEIGHT>
488.64

> <EXACT_MASS>
488.066702558

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
50.00409845520953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.7104514739999994

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.935818096651785

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.509849364379505

> <JCHEM_PKA_STRONGEST_BASIC>
-6.441403076806849

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
118.05449999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanoic acid, 3-mercapto-, 2,2-bis[(3-mercapto-1-oxopropoxy)methyl]-1,3-propanediyl ester

> <CAS>
7575-23-7

> <SYNONYMS>
3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate; 3-[(3-Sulfanylpropanoyl)oxy]-2,2-bis{[(3-sulfanylpropanoyl)oxy]methyl}propyl 3-sulfanylpropanoate; pentaerythritol tetrakis(3-mercaptopropionate)

$$$$