3-methylpentan-3-ylsulfamic acid

C6H15NO3S — CID 89378864

IUPAC3-methylpentan-3-ylsulfamic acid
SMILESCCC(C)(CC)NS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-4-6(3,5-2)7-11(8,9)10/h7H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyOZBIAQIRAPONOT-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.96
Rot. Bonds4

About 3-methylpentan-3-ylsulfamic acid

3-methylpentan-3-ylsulfamic acid (PubChem CID 89378864) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-methylpentan-3-ylsulfamic acid.

Molecular Properties

Compound Name3-methylpentan-3-ylsulfamic acid
PubChem CID89378864
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name3-methylpentan-3-ylsulfamic acid
SMILESCCC(C)(CC)NS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-4-6(3,5-2)7-11(8,9)10/h7H,4-5H2,1-3H3,(H,8,9,10)
InChIKeyOZBIAQIRAPONOT-UHFFFAOYSA-N
XLogP0.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methylpentan-3-ylsulfamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-3-ylsulfamic acid?
The IUPAC name of 3-methylpentan-3-ylsulfamic acid (CID 89378864) is 3-methylpentan-3-ylsulfamic acid.
What is the SMILES notation for 3-methylpentan-3-ylsulfamic acid?
The canonical SMILES for 3-methylpentan-3-ylsulfamic acid is CCC(C)(CC)NS(=O)(=O)O.
What is the InChIKey of 3-methylpentan-3-ylsulfamic acid?
The InChIKey is OZBIAQIRAPONOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-4-6(3,5-2)7-11(8,9)10/h7H,4-5H2,1-3H3,(H,8,9,10).
What are the key properties of 3-methylpentan-3-ylsulfamic acid?
3-methylpentan-3-ylsulfamic acid has a molecular weight of 181.26 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-3-ylsulfamic acid is sourced from PubChem (CID 89378864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).