bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+)

C28H52O8S4Sn — CID 21398702

IUPACbis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+)
SMILESCCCCOCCOC(=S)C(O)CC(=O)[S-].CCCCOCCOC(=S)C(O)CC(=O)[S-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C10H18O4S2.2C4H9.Sn/c2*1-2-3-4-13-5-6-14-10(16)8(11)7-9(12)15;2*1-3-4-2;/h2*8,11H,2-7H2,1H3,(H,12,15);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyXSHCPAGWNOUCEH-UHFFFAOYSA-L
MW763.69 g/mol
LogP5.07
Rot. Bonds24

About bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+)

bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+) (PubChem CID 21398702) has the molecular formula C28H52O8S4Sn and a molecular weight of 763.69 g/mol. Its IUPAC name is bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+).

Molecular Properties

Compound Namebis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+)
PubChem CID21398702
Molecular FormulaC28H52O8S4Sn
Molecular Weight763.69 g/mol
Exact Mass764.16
IUPAC Namebis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+)
SMILESCCCCOCCOC(=S)C(O)CC(=O)[S-].CCCCOCCOC(=S)C(O)CC(=O)[S-].CCCC[Sn+2]CCCC
InChIInChI=1S/2C10H18O4S2.2C4H9.Sn/c2*1-2-3-4-13-5-6-14-10(16)8(11)7-9(12)15;2*1-3-4-2;/h2*8,11H,2-7H2,1H3,(H,12,15);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyXSHCPAGWNOUCEH-UHFFFAOYSA-L
XLogP5.07
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.69
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-butoxyethoxy)ethyl 4-[2-(2-butoxyethoxy)ethoxy]-2-hydroxy-4-sulfanylidenebutanoate
CID 88605709
4-butoxy-3-hydroxy-4-sulfanylidenebutanoic acid
CID 88519335
3-hydroxy-4-octadecoxy-4-sulfanylidenebutanoic acid
CID 88605693
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
potassium 2-hexoxyethoxymethanedithioate
CID 141427430
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
2-[2-[2-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl acetate
CID 6428192
2-butoxyethyl acetate;silver
CID 87311971
2-(2-butoxyethoxy)ethyl acetate;methane
CID 87739734
bis[2-(2-butoxyethoxy)ethyl] 2-butylpropanedioate
CID 101278845
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058

Frequently Asked Questions

What is the IUPAC name of bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+)?
The IUPAC name of bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+) (CID 21398702) is bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+).
What is the SMILES notation for bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+)?
The canonical SMILES for bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+) is CCCCOCCOC(=S)C(O)CC(=O)[S-].CCCCOCCOC(=S)C(O)CC(=O)[S-].CCCC[Sn+2]CCCC.
What is the InChIKey of bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+)?
The InChIKey is XSHCPAGWNOUCEH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H18O4S2.2C4H9.Sn/c2*1-2-3-4-13-5-6-14-10(16)8(11)7-9(12)15;2*1-3-4-2;/h2*8,11H,2-7H2,1H3,(H,12,15);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+)?
bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+) has a molecular weight of 763.69 g/mol, XLogP of 5.07, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(2-butoxyethoxy)-3-hydroxy-4-sulfanylidenebutanethioate);dibutyltin(2+) is sourced from PubChem (CID 21398702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).