3-methylbutylsulfamic acid

C5H13NO3S — CID 54473409

IUPAC3-methylbutylsulfamic acid
SMILESCC(C)CCNS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-5(2)3-4-6-10(7,8)9/h5-6H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyMJZHHMBPTICPLJ-UHFFFAOYSA-N
MW167.23 g/mol
LogP0.42
Rot. Bonds4

About 3-methylbutylsulfamic acid

3-methylbutylsulfamic acid (PubChem CID 54473409) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 3-methylbutylsulfamic acid.

Molecular Properties

Compound Name3-methylbutylsulfamic acid
PubChem CID54473409
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name3-methylbutylsulfamic acid
SMILESCC(C)CCNS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-5(2)3-4-6-10(7,8)9/h5-6H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyMJZHHMBPTICPLJ-UHFFFAOYSA-N
XLogP0.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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-methylbutylsulfamic acid?
The IUPAC name of 3-methylbutylsulfamic acid (CID 54473409) is 3-methylbutylsulfamic acid.
What is the SMILES notation for 3-methylbutylsulfamic acid?
The canonical SMILES for 3-methylbutylsulfamic acid is CC(C)CCNS(=O)(=O)O.
What is the InChIKey of 3-methylbutylsulfamic acid?
The InChIKey is MJZHHMBPTICPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-5(2)3-4-6-10(7,8)9/h5-6H,3-4H2,1-2H3,(H,7,8,9).
What are the key properties of 3-methylbutylsulfamic acid?
3-methylbutylsulfamic acid has a molecular weight of 167.23 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutylsulfamic acid is sourced from PubChem (CID 54473409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).