tris(8-methylnonanethioate);octyltin(3+)

C38H74O3S3Sn — CID 160873202

IUPACtris(8-methylnonanethioate);octyltin(3+)
SMILESCC(C)CCCCCCC(=O)[S-].CC(C)CCCCCCC(=O)[S-].CC(C)CCCCCCC(=O)[S-].CCCCCCCC[Sn+3]
InChIInChI=1S/3C10H20OS.C8H17.Sn/c3*1-9(2)7-5-3-4-6-8-10(11)12;1-3-5-7-8-6-4-2;/h3*9H,3-8H2,1-2H3,(H,11,12);1,3-8H2,2H3;/q;;;;+3/p-3
InChIKeySMAJTBXYLSTKAI-UHFFFAOYSA-K
MW793.92 g/mol
LogP12.10
Rot. Bonds27

About tris(8-methylnonanethioate);octyltin(3+)

tris(8-methylnonanethioate);octyltin(3+) (PubChem CID 160873202) has the molecular formula C38H74O3S3Sn and a molecular weight of 793.92 g/mol. Its IUPAC name is tris(8-methylnonanethioate);octyltin(3+).

Molecular Properties

Compound Nametris(8-methylnonanethioate);octyltin(3+)
PubChem CID160873202
Molecular FormulaC38H74O3S3Sn
Molecular Weight793.92 g/mol
Exact Mass794.38
IUPAC Nametris(8-methylnonanethioate);octyltin(3+)
SMILESCC(C)CCCCCCC(=O)[S-].CC(C)CCCCCCC(=O)[S-].CC(C)CCCCCCC(=O)[S-].CCCCCCCC[Sn+3]
InChIInChI=1S/3C10H20OS.C8H17.Sn/c3*1-9(2)7-5-3-4-6-8-10(11)12;1-3-5-7-8-6-4-2;/h3*9H,3-8H2,1-2H3,(H,11,12);1,3-8H2,2H3;/q;;;;+3/p-3
InChIKeySMAJTBXYLSTKAI-UHFFFAOYSA-K
XLogP12.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.92
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(8-methylnonanethioate);octyltin(3+)?
The IUPAC name of tris(8-methylnonanethioate);octyltin(3+) (CID 160873202) is tris(8-methylnonanethioate);octyltin(3+).
What is the SMILES notation for tris(8-methylnonanethioate);octyltin(3+)?
The canonical SMILES for tris(8-methylnonanethioate);octyltin(3+) is CC(C)CCCCCCC(=O)[S-].CC(C)CCCCCCC(=O)[S-].CC(C)CCCCCCC(=O)[S-].CCCCCCCC[Sn+3].
What is the InChIKey of tris(8-methylnonanethioate);octyltin(3+)?
The InChIKey is SMAJTBXYLSTKAI-UHFFFAOYSA-K. The full InChI is InChI=1S/3C10H20OS.C8H17.Sn/c3*1-9(2)7-5-3-4-6-8-10(11)12;1-3-5-7-8-6-4-2;/h3*9H,3-8H2,1-2H3,(H,11,12);1,3-8H2,2H3;/q;;;;+3/p-3.
What are the key properties of tris(8-methylnonanethioate);octyltin(3+)?
tris(8-methylnonanethioate);octyltin(3+) has a molecular weight of 793.92 g/mol, XLogP of 12.10, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(8-methylnonanethioate);octyltin(3+) is sourced from PubChem (CID 160873202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).