dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate)

C28H56O4S2Sn — CID 18926728

IUPACdibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate)
SMILESCCCCCCC(S)(CC)C(=O)[O-].CCCCCCC(S)(CC)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-3-5-6-7-8-10(13,4-2)9(11)12;2*1-3-4-2;/h2*13H,3-8H2,1-2H3,(H,11,12);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyQEZUEBHBTCYJOV-UHFFFAOYSA-L
MW639.60 g/mol
LogP6.70
Rot. Bonds20

About dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate)

dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate) (PubChem CID 18926728) has the molecular formula C28H56O4S2Sn and a molecular weight of 639.60 g/mol. Its IUPAC name is dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate).

Molecular Properties

Compound Namedibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate)
PubChem CID18926728
Molecular FormulaC28H56O4S2Sn
Molecular Weight639.60 g/mol
Exact Mass640.26
IUPAC Namedibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate)
SMILESCCCCCCC(S)(CC)C(=O)[O-].CCCCCCC(S)(CC)C(=O)[O-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-3-5-6-7-8-10(13,4-2)9(11)12;2*1-3-4-2;/h2*13H,3-8H2,1-2H3,(H,11,12);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyQEZUEBHBTCYJOV-UHFFFAOYSA-L
XLogP6.70
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dibutyltin(2+);bis(2-nonyl-2-(sulfanylmethyl)undecanoate)
CID 87392974
dibutyltin(2+);bis(2-methyl-2-sulfanylhexanoate)
CID 88846994
2-ethyl-2-sulfanyltetradecanoic acid
CID 19798964
2-ethyl-2-sulfanyloctanoic acid
CID 18926729
bis(dibutyltin(2+));bis(dodecanoate);bis(octanoate)
CID 160581451
bis(dibutyltin(2+));tetrakis(dodecanoate);tin(4+)
CID 159339452
dibutyltin(2+);bis(octadecanoate);tin(4+)
CID 159975771
dibutyltin(2+);pentakis(dodecanoate);sulfanide;tin(4+)
CID 161266983
dibutyltin(2+);bis(2-hexyl-2-hydroxyoctanethioate)
CID 88618271
dibutyltin(2+);dioctyltin(2+);bis(dodecanoate);diacetate
CID 162006302
dibutyltin(2+);(Z)-2,3-dioctylbut-2-enedioate
CID 22065655
2,2-bis(sulfanyl)octanethioic S-acid
CID 175527063

Frequently Asked Questions

What is the IUPAC name of dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate)?
The IUPAC name of dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate) (CID 18926728) is dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate).
What is the SMILES notation for dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate)?
The canonical SMILES for dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate) is CCCCCCC(S)(CC)C(=O)[O-].CCCCCCC(S)(CC)C(=O)[O-].CCCC[Sn+2]CCCC.
What is the InChIKey of dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate)?
The InChIKey is QEZUEBHBTCYJOV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H20O2S.2C4H9.Sn/c2*1-3-5-6-7-8-10(13,4-2)9(11)12;2*1-3-4-2;/h2*13H,3-8H2,1-2H3,(H,11,12);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate)?
dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate) has a molecular weight of 639.60 g/mol, XLogP of 6.70, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyltin(2+);bis(2-ethyl-2-sulfanyloctanoate) is sourced from PubChem (CID 18926728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).