4-(methylamino)butane-2-sulfonic acid

C5H13NO3S — CID 118135999

IUPAC4-(methylamino)butane-2-sulfonic acid
SMILESCNCCC(C)S(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-5(3-4-6-2)10(7,8)9/h5-6H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyPZBKIHBKTUAVRS-UHFFFAOYSA-N
MW167.23 g/mol
LogP-0.13
Rot. Bonds4

About 4-(methylamino)butane-2-sulfonic acid

4-(methylamino)butane-2-sulfonic acid (PubChem CID 118135999) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 4-(methylamino)butane-2-sulfonic acid.

Molecular Properties

Compound Name4-(methylamino)butane-2-sulfonic acid
PubChem CID118135999
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name4-(methylamino)butane-2-sulfonic acid
SMILESCNCCC(C)S(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-5(3-4-6-2)10(7,8)9/h5-6H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyPZBKIHBKTUAVRS-UHFFFAOYSA-N
XLogP-0.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 4-(methylamino)butane-2-sulfonic acid?
The IUPAC name of 4-(methylamino)butane-2-sulfonic acid (CID 118135999) is 4-(methylamino)butane-2-sulfonic acid.
What is the SMILES notation for 4-(methylamino)butane-2-sulfonic acid?
The canonical SMILES for 4-(methylamino)butane-2-sulfonic acid is CNCCC(C)S(=O)(=O)O.
What is the InChIKey of 4-(methylamino)butane-2-sulfonic acid?
The InChIKey is PZBKIHBKTUAVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-5(3-4-6-2)10(7,8)9/h5-6H,3-4H2,1-2H3,(H,7,8,9).
What are the key properties of 4-(methylamino)butane-2-sulfonic acid?
4-(methylamino)butane-2-sulfonic acid has a molecular weight of 167.23 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)butane-2-sulfonic acid is sourced from PubChem (CID 118135999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).