dioctyltin;octyl 2-hydroxyethanedithioate

C26H54OS2Sn — CID 161383308

IUPACdioctyltin;octyl 2-hydroxyethanedithioate
SMILESCCCCCCCCSC(=S)CO.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/C10H20OS2.2C8H17.Sn/c1-2-3-4-5-6-7-8-13-10(12)9-11;2*1-3-5-7-8-6-4-2;/h11H,2-9H2,1H3;2*1,3-8H2,2H3;
InChIKeyVRZVBODDHLAAHV-UHFFFAOYSA-N
MW565.56 g/mol
LogP9.65
Rot. Bonds22

About dioctyltin;octyl 2-hydroxyethanedithioate

dioctyltin;octyl 2-hydroxyethanedithioate (PubChem CID 161383308) has the molecular formula C26H54OS2Sn and a molecular weight of 565.56 g/mol. Its IUPAC name is dioctyltin;octyl 2-hydroxyethanedithioate.

Molecular Properties

Compound Namedioctyltin;octyl 2-hydroxyethanedithioate
PubChem CID161383308
Molecular FormulaC26H54OS2Sn
Molecular Weight565.56 g/mol
Exact Mass566.26
IUPAC Namedioctyltin;octyl 2-hydroxyethanedithioate
SMILESCCCCCCCCSC(=S)CO.CCCCCCCC[Sn]CCCCCCCC
InChIInChI=1S/C10H20OS2.2C8H17.Sn/c1-2-3-4-5-6-7-8-13-10(12)9-11;2*1-3-5-7-8-6-4-2;/h11H,2-9H2,1H3;2*1,3-8H2,2H3;
InChIKeyVRZVBODDHLAAHV-UHFFFAOYSA-N
XLogP9.65
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.56
LogP ≤ 59.65
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

docosyl 2-hydroxyethanedithioate
CID 174514377
didodecyltin;pentyl butanedithioate
CID 88779485
octyl nonanedithioate
CID 3826272
didodecyltin;dihydrate
CID 87238842
boric acid;di(nonyl)tin
CID 174438027
heptyl carbamodithioate
CID 3738854
pentyl ethanedithioate
CID 157162445
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
cyclohexyl 2-hydroxyethanedithioate;dibutyltin
CID 88780816
sodium;hydride;octyl carbamodithioate
CID 175140209
dodecyl N-dodecylcarbamodithioate;iron
CID 175497864
methanediol;nonane
CID 159588378

Frequently Asked Questions

What is the IUPAC name of dioctyltin;octyl 2-hydroxyethanedithioate?
The IUPAC name of dioctyltin;octyl 2-hydroxyethanedithioate (CID 161383308) is dioctyltin;octyl 2-hydroxyethanedithioate.
What is the SMILES notation for dioctyltin;octyl 2-hydroxyethanedithioate?
The canonical SMILES for dioctyltin;octyl 2-hydroxyethanedithioate is CCCCCCCCSC(=S)CO.CCCCCCCC[Sn]CCCCCCCC.
What is the InChIKey of dioctyltin;octyl 2-hydroxyethanedithioate?
The InChIKey is VRZVBODDHLAAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20OS2.2C8H17.Sn/c1-2-3-4-5-6-7-8-13-10(12)9-11;2*1-3-5-7-8-6-4-2;/h11H,2-9H2,1H3;2*1,3-8H2,2H3;.
What are the key properties of dioctyltin;octyl 2-hydroxyethanedithioate?
dioctyltin;octyl 2-hydroxyethanedithioate has a molecular weight of 565.56 g/mol, XLogP of 9.65, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyltin;octyl 2-hydroxyethanedithioate is sourced from PubChem (CID 161383308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).