Mrv1652306031608002D          

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M  END
> <DATABASE_ID>
CHEM014625

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3

> <INCHI_KEY>
PWWSSIYVTQUJQQ-UHFFFAOYSA-N

> <FORMULA>
C42H82O4S

> <MOLECULAR_WEIGHT>
683.17

> <EXACT_MASS>
682.593382294

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
93.81445086318732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octadecyl 3-{[3-(octadecyloxy)-3-oxopropyl]sulfanyl}propanoate

> <ALOGPS_LOGP>
10.83

> <JCHEM_LOGP>
15.833524423666667

> <ALOGPS_LOGS>
-8.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.740791940701275

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
206.67150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.94e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
distearyl thiodipropionate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Propanoic acid, 3,3'-thiobis-, dioctadecyl ester

> <CAS>
693-36-7

> <SYNONYMS>
dioctadecyl 3,3'-thiodipropionate

$$$$