dioctyltin(2+);propanethioate

C22H44O2S2Sn — CID 87846973

IUPACdioctyltin(2+);propanethioate
SMILESCCC(=O)[S-].CCC(=O)[S-].CCCCCCCC[Sn+2]CCCCCCCC
InChIInChI=1S/2C8H17.2C3H6OS.Sn/c2*1-3-5-7-8-6-4-2;2*1-2-3(4)5;/h2*1,3-8H2,2H3;2*2H2,1H3,(H,4,5);/q;;;;+2/p-2
InChIKeyIHIYOVLGBAUUPH-UHFFFAOYSA-L
MW523.44 g/mol
LogP7.19
Rot. Bonds16

About dioctyltin(2+);propanethioate

dioctyltin(2+);propanethioate (PubChem CID 87846973) has the molecular formula C22H44O2S2Sn and a molecular weight of 523.44 g/mol. Its IUPAC name is dioctyltin(2+);propanethioate.

Molecular Properties

Compound Namedioctyltin(2+);propanethioate
PubChem CID87846973
Molecular FormulaC22H44O2S2Sn
Molecular Weight523.44 g/mol
Exact Mass524.18
IUPAC Namedioctyltin(2+);propanethioate
SMILESCCC(=O)[S-].CCC(=O)[S-].CCCCCCCC[Sn+2]CCCCCCCC
InChIInChI=1S/2C8H17.2C3H6OS.Sn/c2*1-3-5-7-8-6-4-2;2*1-2-3(4)5;/h2*1,3-8H2,2H3;2*2H2,1H3,(H,4,5);/q;;;;+2/p-2
InChIKeyIHIYOVLGBAUUPH-UHFFFAOYSA-L
XLogP7.19
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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
bis(dioctyltin(2+));tetrakis(dodecanoate)
CID 160899989
dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate)
CID 88618271
dioctyltin(2+) sulfate
CID 160759291
dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate
CID 162006302
dioctyltin(2+);bis(dodecanoate);hydroxysilane
CID 161145382
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
dioctyltin(2+);bis(3-oxohexanoate)
CID 158688207
2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)
CID 21117141
sodium decanethioate
CID 87364523
potassium octanethioate
CID 146161964

Frequently Asked Questions

What is the IUPAC name of dioctyltin(2+);propanethioate?
The IUPAC name of dioctyltin(2+);propanethioate (CID 87846973) is dioctyltin(2+);propanethioate.
What is the SMILES notation for dioctyltin(2+);propanethioate?
The canonical SMILES for dioctyltin(2+);propanethioate is CCC(=O)[S-].CCC(=O)[S-].CCCCCCCC[Sn+2]CCCCCCCC.
What is the InChIKey of dioctyltin(2+);propanethioate?
The InChIKey is IHIYOVLGBAUUPH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C8H17.2C3H6OS.Sn/c2*1-3-5-7-8-6-4-2;2*1-2-3(4)5;/h2*1,3-8H2,2H3;2*2H2,1H3,(H,4,5);/q;;;;+2/p-2.
What are the key properties of dioctyltin(2+);propanethioate?
dioctyltin(2+);propanethioate has a molecular weight of 523.44 g/mol, XLogP of 7.19, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyltin(2+);propanethioate is sourced from PubChem (CID 87846973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).