dioctyltin(2+);bis(octane-1-thiolate)

C32H68S2Sn — CID 23177277

IUPACdioctyltin(2+);bis(octane-1-thiolate)
SMILESCCCCCCCC[S-].CCCCCCCC[S-].CCCCCCCC[Sn+2]CCCCCCCC
InChIInChI=1S/2C8H18S.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9;2*1-3-5-7-8-6-4-2;/h2*9H,2-8H2,1H3;2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyPTTFCYCGVWPSNW-UHFFFAOYSA-L
MW635.74 g/mol
LogP12.04
Rot. Bonds26

About dioctyltin(2+);bis(octane-1-thiolate)

dioctyltin(2+);bis(octane-1-thiolate) (PubChem CID 23177277) has the molecular formula C32H68S2Sn and a molecular weight of 635.74 g/mol. Its IUPAC name is dioctyltin(2+);bis(octane-1-thiolate).

Molecular Properties

Compound Namedioctyltin(2+);bis(octane-1-thiolate)
PubChem CID23177277
Molecular FormulaC32H68S2Sn
Molecular Weight635.74 g/mol
Exact Mass636.38
IUPAC Namedioctyltin(2+);bis(octane-1-thiolate)
SMILESCCCCCCCC[S-].CCCCCCCC[S-].CCCCCCCC[Sn+2]CCCCCCCC
InChIInChI=1S/2C8H18S.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9;2*1-3-5-7-8-6-4-2;/h2*9H,2-8H2,1H3;2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyPTTFCYCGVWPSNW-UHFFFAOYSA-L
XLogP12.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.74
LogP ≤ 512.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

di(nonyl)tin(2+)
CID 157300881
diheptyltin(2+) dichloride
CID 21324912
docosane-1-thiolate
CID 102062479
bis(decane-1-thiolate);dimethyltin(2+)
CID 21453567
gold(1+);tetradecane-1-thiolate
CID 118692951
potassium octane-1-thiolate
CID 23682502
hexane-1-thiolate;titanium(4+)
CID 172788894
silver octadecane-1-thiolate
CID 22348633
silver hexadecane-1-thiolate
CID 100970430
CID 173438464
CID 173438464
manganese(2+);bis(octane-1-thiolate)
CID 88657665
mercury(2+);pentane-1-thiolate;iodide
CID 101041651

Frequently Asked Questions

What is the IUPAC name of dioctyltin(2+);bis(octane-1-thiolate)?
The IUPAC name of dioctyltin(2+);bis(octane-1-thiolate) (CID 23177277) is dioctyltin(2+);bis(octane-1-thiolate).
What is the SMILES notation for dioctyltin(2+);bis(octane-1-thiolate)?
The canonical SMILES for dioctyltin(2+);bis(octane-1-thiolate) is CCCCCCCC[S-].CCCCCCCC[S-].CCCCCCCC[Sn+2]CCCCCCCC.
What is the InChIKey of dioctyltin(2+);bis(octane-1-thiolate)?
The InChIKey is PTTFCYCGVWPSNW-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H18S.2C8H17.Sn/c2*1-2-3-4-5-6-7-8-9;2*1-3-5-7-8-6-4-2;/h2*9H,2-8H2,1H3;2*1,3-8H2,2H3;/q;;;;+2/p-2.
What are the key properties of dioctyltin(2+);bis(octane-1-thiolate)?
dioctyltin(2+);bis(octane-1-thiolate) has a molecular weight of 635.74 g/mol, XLogP of 12.04, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyltin(2+);bis(octane-1-thiolate) is sourced from PubChem (CID 23177277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).