dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+)

C40H80O6S3Sn2+2 — CID 159990563

About dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+)

dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+) (PubChem CID 159990563) has the molecular formula C40H80O6S3Sn2+2 and a molecular weight of 990.70 g/mol. Its IUPAC name is dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+).

Molecular Properties

• Compound Name: dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+)
• PubChem CID: 159990563
• Molecular Formula: C40H80O6S3Sn2+2
• Molecular Weight: 990.70 g/mol
• Exact Mass: 992.31
• IUPAC Name: dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+)
• SMILES: CCCCC(CC)CC(CS)C(=O)[O-].CCCCC(CC)CC(CS)C(=O)[O-].CCCCCCC(CC)(C(=O)[O-])C(S)(CC)CC.C[Sn+2]C.C[Sn+3]
• InChI: InChI=1S/C15H30O2S.2C11H22O2S.3CH3.2Sn/c1-5-9-10-11-12-14(6-2,13(16)17)15(18,7-3)8-4;2*1-3-5-6-9(4-2)7-10(8-14)11(12)13;;;;;/h18H,5-12H2,1-4H3,(H,16,17);2*9-10,14H,3-8H2,1-2H3,(H,12,13);3*1H3;;/q;;;;;;+2;+3/p-3
• InChIKey: OGWXKNHEONHAFN-UHFFFAOYSA-K
• XLogP: 8.36
• TPSA: 120.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.70
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+)?

The IUPAC name of dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+) (CID 159990563) is dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+).

What is the SMILES notation for dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+)?

The canonical SMILES for dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+) is CCCCC(CC)CC(CS)C(=O)[O-].CCCCC(CC)CC(CS)C(=O)[O-].CCCCCCC(CC)(C(=O)[O-])C(S)(CC)CC.C[Sn+2]C.C[Sn+3].

What is the InChIKey of dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+)?

The InChIKey is OGWXKNHEONHAFN-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H30O2S.2C11H22O2S.3CH3.2Sn/c1-5-9-10-11-12-14(6-2,13(16)17)15(18,7-3)8-4;2*1-3-5-6-9(4-2)7-10(8-14)11(12)13;;;;;/h18H,5-12H2,1-4H3,(H,16,17);2*9-10,14H,3-8H2,1-2H3,(H,12,13);3*1H3;;/q;;;;;;+2;+3/p-3.

What are the key properties of dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+)?

dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+) has a molecular weight of 990.70 g/mol, XLogP of 8.36, 26 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyltin(2+);bis(4-ethyl-2-(sulfanylmethyl)octanoate);2-ethyl-2-(3-sulfanylpentan-3-yl)octanoate;methyltin(3+) is sourced from PubChem (CID 159990563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).