methyl(3-methylbutyl)sulfamic acid

C6H15NO3S — CID 23466961

IUPACmethyl(3-methylbutyl)sulfamic acid
SMILESCC(C)CCN(C)S(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2)4-5-7(3)11(8,9)10/h6H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyVCVGVSPEAROAAI-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.77
Rot. Bonds4

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 Namemethyl(3-methylbutyl)sulfamic acid
PubChem CID23466961
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Namemethyl(3-methylbutyl)sulfamic acid
SMILESCC(C)CCN(C)S(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-6(2)4-5-7(3)11(8,9)10/h6H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyVCVGVSPEAROAAI-UHFFFAOYSA-N
XLogP0.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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).