sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane)

C39H73Cl3NaO3S21Sb3 — CID 158310187

About sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane)

sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane) (PubChem CID 158310187) has the molecular formula C39H73Cl3NaO3S21Sb3 and a molecular weight of 1758.05 g/mol. Its IUPAC name is sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane).

Molecular Properties

• Compound Name: sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane)
• PubChem CID: 158310187
• Molecular Formula: C39H73Cl3NaO3S21Sb3
• Molecular Weight: 1758.05 g/mol
• Exact Mass: 1751.58
• IUPAC Name: sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane)
• SMILES: C(CS[Sb](SCCSC1CSC1)SCCSC1CSC1)SC1CSC1.C(CS[Sb](SCCSC1CSC1)SCCSC1CSC1)SC1CSC1.CC(=O)SCCSC1CSC1.CO.C[O-].Cl[Sb](Cl)Cl.[Na+]
• InChI: InChI=1S/C7H12OS3.6C5H10S3.CH4O.CH3O.3ClH.Na.3Sb/c1-6(8)10-2-3-11-7-4-9-5-7;6*6-1-2-8-5-3-7-4-5;2*1-2;;;;;;;/h7H,2-5H2,1H3;6*5-6H,1-4H2;2H,1H3;1H3;3*1H;;;;/q;;;;;;;;-1;;;;+1;3*+3/p-9
• InChIKey: GNOXJACUFLFHBC-UHFFFAOYSA-E
• XLogP: 10.82
• TPSA: 60.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.05
LogP ≤ 5	10.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane)?

The IUPAC name of sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane) (CID 158310187) is sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane).

What is the SMILES notation for sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane)?

The canonical SMILES for sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane) is C(CS[Sb](SCCSC1CSC1)SCCSC1CSC1)SC1CSC1.C(CS[Sb](SCCSC1CSC1)SCCSC1CSC1)SC1CSC1.CC(=O)SCCSC1CSC1.CO.C[O-].Cl[Sb](Cl)Cl.[Na+].

What is the InChIKey of sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane)?

The InChIKey is GNOXJACUFLFHBC-UHFFFAOYSA-E. The full InChI is InChI=1S/C7H12OS3.6C5H10S3.CH4O.CH3O.3ClH.Na.3Sb/c1-6(8)10-2-3-11-7-4-9-5-7;6*6-1-2-8-5-3-7-4-5;2*1-2;;;;;;;/h7H,2-5H2,1H3;6*5-6H,1-4H2;2H,1H3;1H3;3*1H;;;;/q;;;;;;;;-1;;;;+1;3*+3/p-9.

What are the key properties of sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane)?

sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane) has a molecular weight of 1758.05 g/mol, XLogP of 10.82, 34 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methanol;methanolate;S-[2-(thietan-3-ylsulfanyl)ethyl] ethanethioate;trichlorostibane;bis(tris[2-(thietan-3-ylsulfanyl)ethylsulfanyl]stibane) is sourced from PubChem (CID 158310187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).