bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate)

C36H72O4S2Sn — CID 18508383

IUPACbis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate)
SMILESCC(C)CCCCCSCC(=O)[O-].CC(C)CCCCCSCC(=O)[O-].CC(C)CCCCC[Sn+2]CCCCCC(C)C
InChIInChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-9(2)6-4-3-5-7-13-8-10(11)12;2*1-4-5-6-7-8(2)3;/h2*9H,3-8H2,1-2H3,(H,11,12);2*8H,1,4-7H2,2-3H3;/q;;;;+2/p-2
InChIKeyDQBXYOWPKCUHEI-UHFFFAOYSA-L
MW751.81 g/mol
LogP9.33
Rot. Bonds28

About bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate)

bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate) (PubChem CID 18508383) has the molecular formula C36H72O4S2Sn and a molecular weight of 751.81 g/mol. Its IUPAC name is bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate).

Molecular Properties

Compound Namebis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate)
PubChem CID18508383
Molecular FormulaC36H72O4S2Sn
Molecular Weight751.81 g/mol
Exact Mass752.39
IUPAC Namebis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate)
SMILESCC(C)CCCCCSCC(=O)[O-].CC(C)CCCCCSCC(=O)[O-].CC(C)CCCCC[Sn+2]CCCCCC(C)C
InChIInChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-9(2)6-4-3-5-7-13-8-10(11)12;2*1-4-5-6-7-8(2)3;/h2*9H,3-8H2,1-2H3,(H,11,12);2*8H,1,4-7H2,2-3H3;/q;;;;+2/p-2
InChIKeyDQBXYOWPKCUHEI-UHFFFAOYSA-L
XLogP9.33
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.81
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate) 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

dibutyltin(2+);bis(2-(6-methylheptylsulfanyl)acetate)
CID 22062378
zinc bis(2-octadecylsulfanylacetate)
CID 87182065
bis[[2-(6-methylheptylsulfanyl)acetyl]oxy]stibanyl 2-(6-methylheptylsulfanyl)acetate
CID 16684303
bismuth tris(2-(8-methylnonylsulfanyl)propanoate)
CID 159996734
bismuth tris(2-(6-methylheptylsulfanyl)propanoate)
CID 158810509
sodium 13-methyltetradecanoate
CID 44515571
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
calcium bis(16-methylheptadecanoate)
CID 6453880
dibutyl(dimethyl)stannane;bis(2-(6-methylheptylsulfanyl)acetic acid)
CID 157292375
bis(2-[bis(octylsulfanyl)amino]acetate);dioctyltin(2+)
CID 87769878
2-decylsulfanylacetate;tributylstannanylium
CID 88839676
6-methylheptanoate;rubidium(1+)
CID 88757744

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate)?
The IUPAC name of bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate) (CID 18508383) is bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate).
What is the SMILES notation for bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate)?
The canonical SMILES for bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate) is CC(C)CCCCCSCC(=O)[O-].CC(C)CCCCCSCC(=O)[O-].CC(C)CCCCC[Sn+2]CCCCCC(C)C.
What is the InChIKey of bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate)?
The InChIKey is DQBXYOWPKCUHEI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H20O2S.2C8H17.Sn/c2*1-9(2)6-4-3-5-7-13-8-10(11)12;2*1-4-5-6-7-8(2)3;/h2*9H,3-8H2,1-2H3,(H,11,12);2*8H,1,4-7H2,2-3H3;/q;;;;+2/p-2.
What are the key properties of bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate)?
bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate) has a molecular weight of 751.81 g/mol, XLogP of 9.33, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl)tin(2+);bis(2-(6-methylheptylsulfanyl)acetate) is sourced from PubChem (CID 18508383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).