O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine

C₁₀H₁₅NOS₂ — CID 117331169

About O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine

O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine (PubChem CID 117331169) has the molecular formula C₁₀H₁₅NOS₂ and a molecular weight of 229.37 g/mol. Its IUPAC name is O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine.

Molecular Properties

• Compound Name: O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine
• PubChem CID: 117331169
• Molecular Formula: C₁₀H₁₅NOS₂
• Molecular Weight: 229.37 g/mol
• Exact Mass: 229.06
• IUPAC Name: O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine
• SMILES: CSc1ccc(CCON)c(SC)c1
• InChI: InChI=1S/C10H15NOS2/c1-13-9-4-3-8(5-6-12-11)10(7-9)14-2/h3-4,7H,5-6,11H2,1-2H3
• InChIKey: OVLVACVQVUDFGQ-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	229.37
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine?

The IUPAC name of O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine (CID 117331169) is O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine.

What is the SMILES notation for O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine?

The canonical SMILES for O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine is CSc1ccc(CCON)c(SC)c1.

What is the InChIKey of O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine?

The InChIKey is OVLVACVQVUDFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NOS2/c1-13-9-4-3-8(5-6-12-11)10(7-9)14-2/h3-4,7H,5-6,11H2,1-2H3.

What are the key properties of O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine?

O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine has a molecular weight of 229.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for O-[2-[2,4-bis(methylsulfanyl)phenyl]ethyl]hydroxylamine is sourced from PubChem (CID 117331169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117331169 — identifiers, structure, computed properties (public domain)

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