bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+)

C24H48O4S4Sn — CID 21295034

IUPACbis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+)
SMILESCCCCSC(SCCCC)C(=O)[O-].CCCCSC(SCCCC)C(=O)[O-].CC[Sn+2]CC
InChIInChI=1S/2C10H20O2S2.2C2H5.Sn/c2*1-3-5-7-13-10(9(11)12)14-8-6-4-2;2*1-2;/h2*10H,3-8H2,1-2H3,(H,11,12);2*1H2,2H3;/q;;;;+2/p-2
InChIKeyMZBXCSAHLMRPQJ-UHFFFAOYSA-L
MW647.62 g/mol
LogP5.82
Rot. Bonds20

About bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+)

bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+) (PubChem CID 21295034) has the molecular formula C24H48O4S4Sn and a molecular weight of 647.62 g/mol. Its IUPAC name is bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+).

Molecular Properties

Compound Namebis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+)
PubChem CID21295034
Molecular FormulaC24H48O4S4Sn
Molecular Weight647.62 g/mol
Exact Mass648.15
IUPAC Namebis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+)
SMILESCCCCSC(SCCCC)C(=O)[O-].CCCCSC(SCCCC)C(=O)[O-].CC[Sn+2]CC
InChIInChI=1S/2C10H20O2S2.2C2H5.Sn/c2*1-3-5-7-13-10(9(11)12)14-8-6-4-2;2*1-2;/h2*10H,3-8H2,1-2H3,(H,11,12);2*1H2,2H3;/q;;;;+2/p-2
InChIKeyMZBXCSAHLMRPQJ-UHFFFAOYSA-L
XLogP5.82
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.62
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(2-dibutylsulfonioacetate);diethyltin(2+)
CID 172841629
dibutyltin(2+);bis(2-sulfanylpropanoate)
CID 53471901
diethyltin(2+);bis(2,4-dioxopentadecanoate)
CID 23184166
2-(1-carboxylatoethylsulfanyl)propanoate;dioctyltin(2+)
CID 21117141
(2S)-2-butylsulfanylpropanoyl chloride
CID 135809761
antimony(3+);tris(4-butylsulfanyl-2-(sulfanylmethyl)butanoate)
CID 159711690
(2R)-2-methylhexanoate
CID 6999857
sodium 2-iodononanoate
CID 141360284
sodium 2-iodododecanoate
CID 141360253
potassium 2-iodononanoate
CID 141360310
ethane;hexane;dicarbonate;hydrate
CID 18475207
zinc;hexane;diacetate
CID 174575867

Frequently Asked Questions

What is the IUPAC name of bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+)?
The IUPAC name of bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+) (CID 21295034) is bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+).
What is the SMILES notation for bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+)?
The canonical SMILES for bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+) is CCCCSC(SCCCC)C(=O)[O-].CCCCSC(SCCCC)C(=O)[O-].CC[Sn+2]CC.
What is the InChIKey of bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+)?
The InChIKey is MZBXCSAHLMRPQJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H20O2S2.2C2H5.Sn/c2*1-3-5-7-13-10(9(11)12)14-8-6-4-2;2*1-2;/h2*10H,3-8H2,1-2H3,(H,11,12);2*1H2,2H3;/q;;;;+2/p-2.
What are the key properties of bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+)?
bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+) has a molecular weight of 647.62 g/mol, XLogP of 5.82, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-bis(butylsulfanyl)acetate);diethyltin(2+) is sourced from PubChem (CID 21295034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).