Methyl(3-methylbutyl)sulfamic acid

C₆H₁₅NO₃S — CID 23466961

About Methyl(3-methylbutyl)sulfamic acid

Methyl(3-methylbutyl)sulfamic acid (PubChem CID 23466961) has the molecular formula C₆H₁₅NO₃S and a molecular weight of 181.26 g/mol. Its IUPAC name is methyl(3-methylbutyl)sulfamic acid.

Molecular Properties

• Compound Name: Methyl(3-methylbutyl)sulfamic acid
• PubChem CID: 23466961
• Molecular Formula: C₆H₁₅NO₃S
• Molecular Weight: 181.26 g/mol
• Exact Mass: 181.08
• IUPAC Name: methyl(3-methylbutyl)sulfamic acid
• SMILES: CC(C)CCN(C)S(=O)(=O)O
• InChI: InChI=1S/C6H15NO3S/c1-6(2)4-5-7(3)11(8,9)10/h6H,4-5H2,1-3H3,(H,8,9,10)
• InChIKey: VCVGVSPEAROAAI-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	181.26
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl(3-methylbutyl)sulfamic acid?

The IUPAC name of Methyl(3-methylbutyl)sulfamic acid (CID 23466961) is methyl(3-methylbutyl)sulfamic acid.

What is the SMILES notation for Methyl(3-methylbutyl)sulfamic acid?

The canonical SMILES for Methyl(3-methylbutyl)sulfamic acid is CC(C)CCN(C)S(=O)(=O)O.

What is the InChIKey of Methyl(3-methylbutyl)sulfamic acid?

The InChIKey is VCVGVSPEAROAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-6(2)4-5-7(3)11(8,9)10/h6H,4-5H2,1-3H3,(H,8,9,10).

What are the key properties of Methyl(3-methylbutyl)sulfamic acid?

Methyl(3-methylbutyl)sulfamic acid has a molecular weight of 181.26 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl(3-methylbutyl)sulfamic acid is sourced from PubChem (CID 23466961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 23466961 — identifiers, structure, computed properties (public domain)

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