Mrv0541 02241205162D          

 29 28  0  0  0  0            999 V2000
   11.6605    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    5.9072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    6.7322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   19.9322    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1072    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D1281

> <DATABASE_NAME>
t3db

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

> <INCHI_IDENTIFIER>
InChI=1S/2C10H20O2S.2CH3.Sn/c2*1-9(2)6-4-3-5-7-12-10(11)8-13;;;/h2*9,13H,3-8H2,1-2H3;2*1H3;/q;;;;+2/p-2

> <INCHI_KEY>
IRFPIPNMASANJY-UHFFFAOYSA-L

> <FORMULA>
C22H44O4S2Sn

> <MOLECULAR_WEIGHT>
555.42

> <EXACT_MASS>
556.170297847

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
55.041014423931756

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.31

> <JCHEM_LOGP>
8.824

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.837529939905824

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
125.02959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
advastab TM 181

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D1281

> <NAME>
Dimethyltin bis(isooctyl mercaptoacetate)

> <CAS>
26636-01-1

> <SYNONYMS>
Advastab TM 181; Advastab TM 181S; Bis((((isooctyloxy)carbonyl)methyl)thio)dimethyltin; Diisooctyl ((dimethylstannylene)dithio)diacetate; Dimethyltin S,S'-bis(isooctyl mercaptoacetate); Dimethyltin-bis(isooctylthioglycolate); Dimethyltinbis(isooctylmercaptoacetate);

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

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