Arsthinol

C₁₁H₁₄AsNO₃S₂ — CID 8414

About Arsthinol

Arsthinol (PubChem CID 8414) has the molecular formula C₁₁H₁₄AsNO₃S₂ and a molecular weight of 347.29 g/mol. Its IUPAC name is N-[2-hydroxy-5-[4-(hydroxymethyl)-1,3,2-dithiarsolan-2-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: Arsthinol
• PubChem CID: 8414
• Molecular Formula: C₁₁H₁₄AsNO₃S₂
• Molecular Weight: 347.29 g/mol
• Exact Mass: 346.96
• IUPAC Name: N-[2-hydroxy-5-[4-(hydroxymethyl)-1,3,2-dithiarsolan-2-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cc([As]2SCC(CO)S2)ccc1O
• InChI: InChI=1S/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15)
• InChIKey: MRUDSZSRLQAPOG-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.29
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Arsthinol?

The IUPAC name of Arsthinol (CID 8414) is N-[2-hydroxy-5-[4-(hydroxymethyl)-1,3,2-dithiarsolan-2-yl]phenyl]acetamide.

What is the SMILES notation for Arsthinol?

The canonical SMILES for Arsthinol is CC(=O)Nc1cc([As]2SCC(CO)S2)ccc1O.

What is the InChIKey of Arsthinol?

The InChIKey is MRUDSZSRLQAPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14AsNO3S2/c1-7(15)13-10-4-8(2-3-11(10)16)12-17-6-9(5-14)18-12/h2-4,9,14,16H,5-6H2,1H3,(H,13,15).

What are the key properties of Arsthinol?

Arsthinol has a molecular weight of 347.29 g/mol, XLogP of 0.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Arsthinol is sourced from PubChem (CID 8414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 8414 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3007 — approved-drug record (CC BY-SA 4.0)

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