2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione

C13H22O4S3Sn — CID 18503074

IUPAC2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione
SMILESCCCC[Sn]1(CCCC)OC(=O)CSC(=S)SCC(=O)O1
InChIInChI=1S/C5H6O4S3.2C4H9.Sn/c6-3(7)1-11-5(10)12-2-4(8)9;2*1-3-4-2;/h1-2H2,(H,6,7)(H,8,9);2*1,3-4H2,2H3;/q;;;+2/p-2
InChIKeyBALFJBQNCKTVBX-UHFFFAOYSA-L
MW457.23 g/mol
LogP3.88
Rot. Bonds6

About 2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione

2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione (PubChem CID 18503074) has the molecular formula C13H22O4S3Sn and a molecular weight of 457.23 g/mol. Its IUPAC name is 2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione.

Molecular Properties

Compound Name2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione
PubChem CID18503074
Molecular FormulaC13H22O4S3Sn
Molecular Weight457.23 g/mol
Exact Mass457.97
IUPAC Name2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione
SMILESCCCC[Sn]1(CCCC)OC(=O)CSC(=S)SCC(=O)O1
InChIInChI=1S/C5H6O4S3.2C4H9.Sn/c6-3(7)1-11-5(10)12-2-4(8)9;2*1-3-4-2;/h1-2H2,(H,6,7)(H,8,9);2*1,3-4H2,2H3;/q;;;+2/p-2
InChIKeyBALFJBQNCKTVBX-UHFFFAOYSA-L
XLogP3.88
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.23
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione?
The IUPAC name of 2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione (CID 18503074) is 2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione.
What is the SMILES notation for 2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione?
The canonical SMILES for 2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione is CCCC[Sn]1(CCCC)OC(=O)CSC(=S)SCC(=O)O1.
What is the InChIKey of 2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione?
The InChIKey is BALFJBQNCKTVBX-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H6O4S3.2C4H9.Sn/c6-3(7)1-11-5(10)12-2-4(8)9;2*1-3-4-2;/h1-2H2,(H,6,7)(H,8,9);2*1,3-4H2,2H3;/q;;;+2/p-2.
What are the key properties of 2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione?
2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione has a molecular weight of 457.23 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutyl-7-sulfanylidene-1,3,6,8,2-dioxadithiastannecane-4,10-dione is sourced from PubChem (CID 18503074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).