N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide

C₁₁H₁₃NO₂S — CID 163919178

About N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide

N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide (PubChem CID 163919178) has the molecular formula C₁₁H₁₃NO₂S and a molecular weight of 223.30 g/mol. Its IUPAC name is N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide.

Molecular Properties

• Compound Name: N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide
• PubChem CID: 163919178
• Molecular Formula: C₁₁H₁₃NO₂S
• Molecular Weight: 223.30 g/mol
• Exact Mass: 223.07
• IUPAC Name: N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide
• SMILES: C=C[NH+]([O-])C(=O)c1ccc(CC)cc1S
• InChI: InChI=1S/C11H13NO2S/c1-3-8-5-6-9(10(15)7-8)11(13)12(14)4-2/h4-7,12,15H,2-3H2,1H3
• InChIKey: QYXMVLOCRSUQBA-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 44.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	223.30
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide?

The IUPAC name of N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide (CID 163919178) is N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide.

What is the SMILES notation for N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide?

The canonical SMILES for N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide is C=C[NH+]([O-])C(=O)c1ccc(CC)cc1S.

What is the InChIKey of N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide?

The InChIKey is QYXMVLOCRSUQBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2S/c1-3-8-5-6-9(10(15)7-8)11(13)12(14)4-2/h4-7,12,15H,2-3H2,1H3.

What are the key properties of N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide?

N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide has a molecular weight of 223.30 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethyl-2-sulfanylbenzoyl)ethenamine oxide is sourced from PubChem (CID 163919178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163919178 — identifiers, structure, computed properties (public domain)

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