cyclohexyl 2-hydroxyethanedithioate;dibutyltin

C16H32OS2Sn — CID 88780816

IUPACcyclohexyl 2-hydroxyethanedithioate;dibutyltin
SMILESCCCC[Sn]CCCC.OCC(=S)SC1CCCCC1
InChIInChI=1S/C8H14OS2.2C4H9.Sn/c9-6-8(10)11-7-4-2-1-3-5-7;2*1-3-4-2;/h7,9H,1-6H2;2*1,3-4H2,2H3;
InChIKeyBVJFUSBQMMMKMG-UHFFFAOYSA-N
MW423.28 g/mol
LogP5.50
Rot. Bonds8

About cyclohexyl 2-hydroxyethanedithioate;dibutyltin

cyclohexyl 2-hydroxyethanedithioate;dibutyltin (PubChem CID 88780816) has the molecular formula C16H32OS2Sn and a molecular weight of 423.28 g/mol. Its IUPAC name is cyclohexyl 2-hydroxyethanedithioate;dibutyltin.

Molecular Properties

Compound Namecyclohexyl 2-hydroxyethanedithioate;dibutyltin
PubChem CID88780816
Molecular FormulaC16H32OS2Sn
Molecular Weight423.28 g/mol
Exact Mass424.09
IUPAC Namecyclohexyl 2-hydroxyethanedithioate;dibutyltin
SMILESCCCC[Sn]CCCC.OCC(=S)SC1CCCCC1
InChIInChI=1S/C8H14OS2.2C4H9.Sn/c9-6-8(10)11-7-4-2-1-3-5-7;2*1-3-4-2;/h7,9H,1-6H2;2*1,3-4H2,2H3;
InChIKeyBVJFUSBQMMMKMG-UHFFFAOYSA-N
XLogP5.50
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.28
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyloxycyclohexane;dibutyltin
CID 87393205
cis-(1R,2S)-2-(hydroxymethyl)cyclohexan-1-ol;dibutyltin
CID 86584271
dioctyltin;octyl 2-hydroxyethanedithioate
CID 161383308
dibutyltin
CID 6484
butyl(3-hydroxypropyl)tin
CID 177489361
dibutyltin;2-hydroxyacetic acid
CID 87134972
dibutyltin;λ2-stannane
CID 174939385
butylsulfanylcycloheptane
CID 14970942
[(Z)-1-cyclohexylsulfanylhex-1-enyl]-bis(3-methylbutan-2-yl)borane
CID 134903837
cyclohexylsulfanyl-(3-methylcyclopentyl)sulfanylmethanethione
CID 154121728
nonylsulfanylcyclohexane
CID 14783593
octylsulfanylcycloheptane
CID 70441156

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-hydroxyethanedithioate;dibutyltin?
The IUPAC name of cyclohexyl 2-hydroxyethanedithioate;dibutyltin (CID 88780816) is cyclohexyl 2-hydroxyethanedithioate;dibutyltin.
What is the SMILES notation for cyclohexyl 2-hydroxyethanedithioate;dibutyltin?
The canonical SMILES for cyclohexyl 2-hydroxyethanedithioate;dibutyltin is CCCC[Sn]CCCC.OCC(=S)SC1CCCCC1.
What is the InChIKey of cyclohexyl 2-hydroxyethanedithioate;dibutyltin?
The InChIKey is BVJFUSBQMMMKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14OS2.2C4H9.Sn/c9-6-8(10)11-7-4-2-1-3-5-7;2*1-3-4-2;/h7,9H,1-6H2;2*1,3-4H2,2H3;.
What are the key properties of cyclohexyl 2-hydroxyethanedithioate;dibutyltin?
cyclohexyl 2-hydroxyethanedithioate;dibutyltin has a molecular weight of 423.28 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-hydroxyethanedithioate;dibutyltin is sourced from PubChem (CID 88780816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).