2-Aminohexane-1-sulfinic acid

C₆H₁₅NO₂S — CID 175539122

About 2-Aminohexane-1-sulfinic acid

2-Aminohexane-1-sulfinic acid (PubChem CID 175539122) has the molecular formula C₆H₁₅NO₂S and a molecular weight of 165.26 g/mol. Its IUPAC name is 2-aminohexane-1-sulfinic acid.

Molecular Properties

• Compound Name: 2-Aminohexane-1-sulfinic acid
• PubChem CID: 175539122
• Molecular Formula: C₆H₁₅NO₂S
• Molecular Weight: 165.26 g/mol
• Exact Mass: 165.08
• IUPAC Name: 2-aminohexane-1-sulfinic acid
• SMILES: CCCCC(N)CS(=O)O
• InChI: InChI=1S/C6H15NO2S/c1-2-3-4-6(7)5-10(8)9/h6H,2-5,7H2,1H3,(H,8,9)
• InChIKey: ABBRYTJEWNNKQZ-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 63.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	165.26
LogP ≤ 5	0.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-Aminohexane-1-sulfinic acid?

The IUPAC name of 2-Aminohexane-1-sulfinic acid (CID 175539122) is 2-aminohexane-1-sulfinic acid.

What is the SMILES notation for 2-Aminohexane-1-sulfinic acid?

The canonical SMILES for 2-Aminohexane-1-sulfinic acid is CCCCC(N)CS(=O)O.

What is the InChIKey of 2-Aminohexane-1-sulfinic acid?

The InChIKey is ABBRYTJEWNNKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO2S/c1-2-3-4-6(7)5-10(8)9/h6H,2-5,7H2,1H3,(H,8,9).

What are the key properties of 2-Aminohexane-1-sulfinic acid?

2-Aminohexane-1-sulfinic acid has a molecular weight of 165.26 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-Aminohexane-1-sulfinic acid is sourced from PubChem (CID 175539122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175539122 — identifiers, structure, computed properties (public domain)

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