Mrv0541 02241204342D          

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M  END
> <DATABASE_ID>
T3D1280

> <DATABASE_NAME>
t3db

> <SMILES>
CC(C)CCCCCOC(=O)CS[Sn](C)(SCC(=O)OCCCCCC(C)C)SCC(=O)OCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/3C10H20O2S.CH3.Sn/c3*1-9(2)6-4-3-5-7-12-10(11)8-13;;/h3*9,13H,3-8H2,1-2H3;1H3;/q;;;;+3/p-3

> <INCHI_KEY>
NIXLJQORAUOBAU-UHFFFAOYSA-K

> <FORMULA>
C31H60O6S3Sn

> <MOLECULAR_WEIGHT>
743.71

> <EXACT_MASS>
744.257398293

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
76.60610996071918

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methylheptyl 2-{[methylbis({2-[(6-methylheptyl)oxy]-2-oxoethyl}sulfanyl)stannyl]sulfanyl}acetate

> <ALOGPS_LOGP>
7.62

> <JCHEM_LOGP>
13.6676

> <ALOGPS_LOGS>
-6.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.664447353231401

> <JCHEM_POLAR_SURFACE_AREA>
78.90000000000002

> <JCHEM_REFRACTIVITY>
175.0326

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methylheptyl 2-{[methylbis({2-[(6-methylheptyl)oxy]-2-oxoethyl}sulfanyl)stannyl]sulfanyl}acetate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1280

> <NAME>
Monomethyltin tris(isooctyl mercaptoacetate)

> <CAS>
54849-38-6

> <SYNONYMS>
Methyltin-tris(isooctylmercaptoacetate); Monomethyltin tris(isooctyl mercaptoacetic acid)

> <TYPES>
Organic Compound; Tin Compound; Ether; Ester; Organometallic; Industrial/Workplace Toxin; Synthetic Compound

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