bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide

C48H94O8S5Sn2 — CID 23056139

IUPACbis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide
SMILESCC(C)CCCCCC(S)C(=O)[O-].CC(C)CCCCCC(S)C(=O)[O-].CC(C)CCCCCC(S)C(=O)[O-].CC(C)CCCCCC(S)C(=O)[O-].CCCC[Sn+3].CCCC[Sn+3].[S-2]
InChIInChI=1S/4C10H20O2S.2C4H9.S.2Sn/c4*1-8(2)6-4-3-5-7-9(13)10(11)12;2*1-3-4-2;;;/h4*8-9,13H,3-7H2,1-2H3,(H,11,12);2*1,3-4H2,2H3;;;/q;;;;;;-2;2*+3/p-4
InChIKeyPYHDLGMTNJDLNJ-UHFFFAOYSA-J
MW1197.03 g/mol
LogP9.31
Rot. Bonds32

About bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide

bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide (PubChem CID 23056139) has the molecular formula C48H94O8S5Sn2 and a molecular weight of 1197.03 g/mol. Its IUPAC name is bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide.

Molecular Properties

Compound Namebis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide
PubChem CID23056139
Molecular FormulaC48H94O8S5Sn2
Molecular Weight1197.03 g/mol
Exact Mass1198.36
IUPAC Namebis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide
SMILESCC(C)CCCCCC(S)C(=O)[O-].CC(C)CCCCCC(S)C(=O)[O-].CC(C)CCCCCC(S)C(=O)[O-].CC(C)CCCCCC(S)C(=O)[O-].CCCC[Sn+3].CCCC[Sn+3].[S-2]
InChIInChI=1S/4C10H20O2S.2C4H9.S.2Sn/c4*1-8(2)6-4-3-5-7-9(13)10(11)12;2*1-3-4-2;;;/h4*8-9,13H,3-7H2,1-2H3,(H,11,12);2*1,3-4H2,2H3;;;/q;;;;;;-2;2*+3/p-4
InChIKeyPYHDLGMTNJDLNJ-UHFFFAOYSA-J
XLogP9.31
TPSA160.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001197.03
LogP ≤ 59.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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

CID 160996174
CID 160996174
dimethyltin(2+);bis(8-methyl-2-sulfanylnonanoate)
CID 22483602
2-sulfanylheptanoate
CID 22594709
butyltin(3+);tris(8-methyl-2-methylsulfanylnonanoate)
CID 173292998
antimony(5+);pentakis(2-sulfanylhexanoate)
CID 173438016
dioctyltin;8-methyl-2-sulfanylnonanoic acid
CID 161418143
bis(6-methylheptyltin(3+));trisulfide
CID 173414531
2,8-bis(sulfanyl)octanoate
CID 23298468
tris(8-methylnonanethioate);octyltin(3+)
CID 160873202
octyltin(3+);tris(2-(sulfanylmethyl)decanoate)
CID 160692839
2-methylnonadecane;propan-2-one
CID 141405407
35-methylhexatriacontan-18-one
CID 154265958

Frequently Asked Questions

What is the IUPAC name of bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide?
The IUPAC name of bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide (CID 23056139) is bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide.
What is the SMILES notation for bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide?
The canonical SMILES for bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide is CC(C)CCCCCC(S)C(=O)[O-].CC(C)CCCCCC(S)C(=O)[O-].CC(C)CCCCCC(S)C(=O)[O-].CC(C)CCCCCC(S)C(=O)[O-].CCCC[Sn+3].CCCC[Sn+3].[S-2].
What is the InChIKey of bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide?
The InChIKey is PYHDLGMTNJDLNJ-UHFFFAOYSA-J. The full InChI is InChI=1S/4C10H20O2S.2C4H9.S.2Sn/c4*1-8(2)6-4-3-5-7-9(13)10(11)12;2*1-3-4-2;;;/h4*8-9,13H,3-7H2,1-2H3,(H,11,12);2*1,3-4H2,2H3;;;/q;;;;;;-2;2*+3/p-4.
What are the key properties of bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide?
bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide has a molecular weight of 1197.03 g/mol, XLogP of 9.31, 32 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butyltin(3+));tetrakis(8-methyl-2-sulfanylnonanoate);sulfide is sourced from PubChem (CID 23056139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).