tetrakis(2-ethylhexanethioate);tin(4+)

C32H60O4S4Sn — CID 23161368

IUPACtetrakis(2-ethylhexanethioate);tin(4+)
SMILESCCCCC(CC)C(=O)[S-].CCCCC(CC)C(=O)[S-].CCCCC(CC)C(=O)[S-].CCCCC(CC)C(=O)[S-].[Sn+4]
InChIInChI=1S/4C8H16OS.Sn/c4*1-3-5-6-7(4-2)8(9)10;/h4*7H,3-6H2,1-2H3,(H,9,10);/q;;;;+4/p-4
InChIKeyCZUNVJPHDOCNMD-UHFFFAOYSA-J
MW755.81 g/mol
LogP8.72
Rot. Bonds20

About tetrakis(2-ethylhexanethioate);tin(4+)

tetrakis(2-ethylhexanethioate);tin(4+) (PubChem CID 23161368) has the molecular formula C32H60O4S4Sn and a molecular weight of 755.81 g/mol. Its IUPAC name is tetrakis(2-ethylhexanethioate);tin(4+).

Molecular Properties

Compound Nametetrakis(2-ethylhexanethioate);tin(4+)
PubChem CID23161368
Molecular FormulaC32H60O4S4Sn
Molecular Weight755.81 g/mol
Exact Mass756.24
IUPAC Nametetrakis(2-ethylhexanethioate);tin(4+)
SMILESCCCCC(CC)C(=O)[S-].CCCCC(CC)C(=O)[S-].CCCCC(CC)C(=O)[S-].CCCCC(CC)C(=O)[S-].[Sn+4]
InChIInChI=1S/4C8H16OS.Sn/c4*1-3-5-6-7(4-2)8(9)10;/h4*7H,3-6H2,1-2H3,(H,9,10);/q;;;;+4/p-4
InChIKeyCZUNVJPHDOCNMD-UHFFFAOYSA-J
XLogP8.72
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.81
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexanoic acid;palladium(2+)
CID 18629949
cobalt;bis(2-ethylhexanoic acid)
CID 85390748
2-ethylhexanoic acid;niobium
CID 87060397
tetrakis(2-ethylhexanoic acid);hafnium
CID 140535448
copper 2-ethylhexanoic acid
CID 54604905
bis(2-ethylhexanoic acid);manganese
CID 173402583
bis(2-ethylhexanoic acid);manganese(3+)
CID 175736722
tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300
barium(2+);2-ethylhexanoic acid;hydride
CID 172997422
2-ethylhexanoic acid;hexadecane
CID 174408772
cobalt;bis(2-ethylhexanoic acid);nickel
CID 173442875
3,5-diethylnonan-4-one
CID 115785527

Frequently Asked Questions

What is the IUPAC name of tetrakis(2-ethylhexanethioate);tin(4+)?
The IUPAC name of tetrakis(2-ethylhexanethioate);tin(4+) (CID 23161368) is tetrakis(2-ethylhexanethioate);tin(4+).
What is the SMILES notation for tetrakis(2-ethylhexanethioate);tin(4+)?
The canonical SMILES for tetrakis(2-ethylhexanethioate);tin(4+) is CCCCC(CC)C(=O)[S-].CCCCC(CC)C(=O)[S-].CCCCC(CC)C(=O)[S-].CCCCC(CC)C(=O)[S-].[Sn+4].
What is the InChIKey of tetrakis(2-ethylhexanethioate);tin(4+)?
The InChIKey is CZUNVJPHDOCNMD-UHFFFAOYSA-J. The full InChI is InChI=1S/4C8H16OS.Sn/c4*1-3-5-6-7(4-2)8(9)10;/h4*7H,3-6H2,1-2H3,(H,9,10);/q;;;;+4/p-4.
What are the key properties of tetrakis(2-ethylhexanethioate);tin(4+)?
tetrakis(2-ethylhexanethioate);tin(4+) has a molecular weight of 755.81 g/mol, XLogP of 8.72, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2-ethylhexanethioate);tin(4+) is sourced from PubChem (CID 23161368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).