butylaminomethanesulfonic acid

C5H13NO3S — CID 12731398

IUPACbutylaminomethanesulfonic acid
SMILESCCCCNCS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-2-3-4-6-5-10(7,8)9/h6H,2-5H2,1H3,(H,7,8,9)
InChIKeyYYIRFACMCRVDLL-UHFFFAOYSA-N
MW167.23 g/mol
LogP0.22
Rot. Bonds5

About butylaminomethanesulfonic acid

butylaminomethanesulfonic acid (PubChem CID 12731398) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is butylaminomethanesulfonic acid.

Molecular Properties

Compound Namebutylaminomethanesulfonic acid
PubChem CID12731398
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Namebutylaminomethanesulfonic acid
SMILESCCCCNCS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-2-3-4-6-5-10(7,8)9/h6H,2-5H2,1H3,(H,7,8,9)
InChIKeyYYIRFACMCRVDLL-UHFFFAOYSA-N
XLogP0.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butylaminomethanesulfonic acid?
The IUPAC name of butylaminomethanesulfonic acid (CID 12731398) is butylaminomethanesulfonic acid.
What is the SMILES notation for butylaminomethanesulfonic acid?
The canonical SMILES for butylaminomethanesulfonic acid is CCCCNCS(=O)(=O)O.
What is the InChIKey of butylaminomethanesulfonic acid?
The InChIKey is YYIRFACMCRVDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-2-3-4-6-5-10(7,8)9/h6H,2-5H2,1H3,(H,7,8,9).
What are the key properties of butylaminomethanesulfonic acid?
butylaminomethanesulfonic acid has a molecular weight of 167.23 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butylaminomethanesulfonic acid is sourced from PubChem (CID 12731398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).