TBY
  Mrv0541 02241214122D          

 13 12  0  0  0  0            999 V2000
    0.3165   -0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    0.5955    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3980    1.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    1.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165    2.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310    3.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1125   -0.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0310   -1.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0134

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC[Sn](CCCC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/3C4H9.Sn.H/c3*1-3-4-2;;/h3*1,3-4H2,2H3;;

> <INCHI_KEY>
DBGVGMSCBYYSLD-UHFFFAOYSA-N

> <FORMULA>
C12H27Sn

> <MOLECULAR_WEIGHT>
290.05

> <EXACT_MASS>
291.113472435

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.17613934889698

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tributylstannyl

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
3.5287000000000006

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.415699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tributylstannanyl

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0134

> <NAME>
Tributyltin

> <CAS>
688-73-3

> <SYNONYMS>
TBT; Tin tributyl hydride; Tri-n-butyl tin maleate; Tri-n-butylstannane hydride; Tri-n-butyltin; Tributyl tin; Tributylstannane; Tributylstannic hydride; Tributyltin hydride; Tributyltin ion; Tributyltin ion (1+)

> <TYPES>
Organic Compound; Pesticide; Tin Compound; Organometallic; Pollutant; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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