3-methylbutan-2-ylsulfamic acid

C5H13NO3S — CID 21497858

IUPAC3-methylbutan-2-ylsulfamic acid
SMILESCC(C)C(C)NS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-4(2)5(3)6-10(7,8)9/h4-6H,1-3H3,(H,7,8,9)
InChIKeyOLAVDKZLDCMIGY-UHFFFAOYSA-N
MW167.23 g/mol
LogP0.42
Rot. Bonds3

About 3-methylbutan-2-ylsulfamic acid

3-methylbutan-2-ylsulfamic acid (PubChem CID 21497858) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-methylbutan-2-ylsulfamic acid.

Molecular Properties

Compound Name3-methylbutan-2-ylsulfamic acid
PubChem CID21497858
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name3-methylbutan-2-ylsulfamic acid
SMILESCC(C)C(C)NS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-4(2)5(3)6-10(7,8)9/h4-6H,1-3H3,(H,7,8,9)
InChIKeyOLAVDKZLDCMIGY-UHFFFAOYSA-N
XLogP0.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 50.42
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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Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-ylsulfamic acid?
The IUPAC name of 3-methylbutan-2-ylsulfamic acid (CID 21497858) is 3-methylbutan-2-ylsulfamic acid.
What is the SMILES notation for 3-methylbutan-2-ylsulfamic acid?
The canonical SMILES for 3-methylbutan-2-ylsulfamic acid is CC(C)C(C)NS(=O)(=O)O.
What is the InChIKey of 3-methylbutan-2-ylsulfamic acid?
The InChIKey is OLAVDKZLDCMIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-4(2)5(3)6-10(7,8)9/h4-6H,1-3H3,(H,7,8,9).
What are the key properties of 3-methylbutan-2-ylsulfamic acid?
3-methylbutan-2-ylsulfamic acid has a molecular weight of 167.23 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-ylsulfamic acid is sourced from PubChem (CID 21497858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).