tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)

C40H76O8S4Sn — CID 158685009

IUPACtetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)
SMILESCCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].[Sn+4]
InChIInChI=1S/4C10H20O2S.Sn/c4*1-3-5-6-8(4-2)7-9(13)10(11)12;/h4*8-9,13H,3-7H2,1-2H3,(H,11,12);/q;;;;+4/p-4
InChIKeyIFPXKNMATMDMFY-UHFFFAOYSA-J
MW932.02 g/mol
LogP6.18
Rot. Bonds28

About tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)

tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+) (PubChem CID 158685009) has the molecular formula C40H76O8S4Sn and a molecular weight of 932.02 g/mol. Its IUPAC name is tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+).

Molecular Properties

Compound Nametetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)
PubChem CID158685009
Molecular FormulaC40H76O8S4Sn
Molecular Weight932.02 g/mol
Exact Mass932.34
IUPAC Nametetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)
SMILESCCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].[Sn+4]
InChIInChI=1S/4C10H20O2S.Sn/c4*1-3-5-6-8(4-2)7-9(13)10(11)12;/h4*8-9,13H,3-7H2,1-2H3,(H,11,12);/q;;;;+4/p-4
InChIKeyIFPXKNMATMDMFY-UHFFFAOYSA-J
XLogP6.18
TPSA160.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.02
LogP ≤ 56.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(3-butoxy-3-oxopropyl)tin(3+);tris(4-ethyl-2-sulfanyloctanoate)
CID 19598927
antimony(5+);pentakis(2-sulfanylhexanoate)
CID 173438016
4-ethyl-2-(sulfanylmethyl)octanoate;trimethylstannanylium
CID 88795386
[bis[(4-ethyl-2-sulfanyloctanoyl)oxy]-propan-2-ylstannyl] 4-ethyl-2-sulfanyloctanoate
CID 139922287
2-butyl-4-ethyloctanoic acid;nickel
CID 87483186
2-sulfanylheptanoate
CID 22594709
zinc bis(3-ethylheptanoate)
CID 159696376
2-ethylhexanoate;tris(2-ethylhexyl)azanium
CID 87169314
tetrakis(2-ethylhexanoate);tin(4+)
CID 22506300
5-ethyl-3-hydroxynonan-2-one
CID 174582853
tris(4-ethyl-2-(sulfanylmethyl)octanoic acid);phosphorous acid
CID 161296389
4-ethyl-2-hexyloctanoic acid
CID 23205425

Frequently Asked Questions

What is the IUPAC name of tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)?
The IUPAC name of tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+) (CID 158685009) is tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+).
What is the SMILES notation for tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)?
The canonical SMILES for tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+) is CCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].CCCCC(CC)CC(S)C(=O)[O-].[Sn+4].
What is the InChIKey of tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)?
The InChIKey is IFPXKNMATMDMFY-UHFFFAOYSA-J. The full InChI is InChI=1S/4C10H20O2S.Sn/c4*1-3-5-6-8(4-2)7-9(13)10(11)12;/h4*8-9,13H,3-7H2,1-2H3,(H,11,12);/q;;;;+4/p-4.
What are the key properties of tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+)?
tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+) has a molecular weight of 932.02 g/mol, XLogP of 6.18, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-ethyl-2-sulfanyloctanoate);tin(4+) is sourced from PubChem (CID 158685009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).