3-methylpentan-2-ylsulfamic acid

C6H15NO3S — CID 20542117

IUPAC3-methylpentan-2-ylsulfamic acid
SMILESCCC(C)C(C)NS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-4-5(2)6(3)7-11(8,9)10/h5-7H,4H2,1-3H3,(H,8,9,10)
InChIKeyBBGZOAJRCRRYOK-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.81
Rot. Bonds4

About 3-methylpentan-2-ylsulfamic acid

3-methylpentan-2-ylsulfamic acid (PubChem CID 20542117) has the molecular formula C6H15NO3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 3-methylpentan-2-ylsulfamic acid.

Molecular Properties

Compound Name3-methylpentan-2-ylsulfamic acid
PubChem CID20542117
Molecular FormulaC6H15NO3S
Molecular Weight181.26 g/mol
Exact Mass181.08
IUPAC Name3-methylpentan-2-ylsulfamic acid
SMILESCCC(C)C(C)NS(=O)(=O)O
InChIInChI=1S/C6H15NO3S/c1-4-5(2)6(3)7-11(8,9)10/h5-7H,4H2,1-3H3,(H,8,9,10)
InChIKeyBBGZOAJRCRRYOK-UHFFFAOYSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3-Methylcyclopentyl)sulfamic acid
CID 19748602
4-Methylpentan-2-ylsulfamic acid
CID 20542131
3-Methylheptan-2-ylsulfamic acid
CID 21497854
Pentan-3-ylsulfamic acid
CID 21497856
3-Methylbutan-2-ylsulfamic acid
CID 21497858
Hexan-3-ylsulfamic acid
CID 23466968
2-Methylbutylsulfamic acid
CID 53672903
2-Methylpentan-3-ylsulfamic acid
CID 53821341
3-Methylbutylsulfamic acid
CID 54473409
2-Methyl-4-(sulfinatoamino)pentane
CID 57191281
3-[(Sulfinatoamino)methyl]pentane
CID 57224728
2,3-Dimethylbutylsulfamic acid
CID 57324032

Frequently Asked Questions

What is the IUPAC name of 3-methylpentan-2-ylsulfamic acid?
The IUPAC name of 3-methylpentan-2-ylsulfamic acid (CID 20542117) is 3-methylpentan-2-ylsulfamic acid.
What is the SMILES notation for 3-methylpentan-2-ylsulfamic acid?
The canonical SMILES for 3-methylpentan-2-ylsulfamic acid is CCC(C)C(C)NS(=O)(=O)O.
What is the InChIKey of 3-methylpentan-2-ylsulfamic acid?
The InChIKey is BBGZOAJRCRRYOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15NO3S/c1-4-5(2)6(3)7-11(8,9)10/h5-7H,4H2,1-3H3,(H,8,9,10).
What are the key properties of 3-methylpentan-2-ylsulfamic acid?
3-methylpentan-2-ylsulfamic acid has a molecular weight of 181.26 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentan-2-ylsulfamic acid is sourced from PubChem (CID 20542117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).