4-amino-4-thiophen-2-ylbutane-2-sulfonic acid

C8H13NO3S2 — CID 87823051

IUPAC4-amino-4-thiophen-2-ylbutane-2-sulfonic acid
SMILESCC(CC(N)c1cccs1)S(=O)(=O)O
InChIInChI=1S/C8H13NO3S2/c1-6(14(10,11)12)5-7(9)8-3-2-4-13-8/h2-4,6-7H,5,9H2,1H3,(H,10,11,12)
InChIKeyACVRKNNQYWEYSF-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.41
Rot. Bonds4

About 4-amino-4-thiophen-2-ylbutane-2-sulfonic acid

4-amino-4-thiophen-2-ylbutane-2-sulfonic acid (PubChem CID 87823051) has the molecular formula C8H13NO3S2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-amino-4-thiophen-2-ylbutane-2-sulfonic acid.

Molecular Properties

Compound Name4-amino-4-thiophen-2-ylbutane-2-sulfonic acid
PubChem CID87823051
Molecular FormulaC8H13NO3S2
Molecular Weight235.33 g/mol
Exact Mass235.03
IUPAC Name4-amino-4-thiophen-2-ylbutane-2-sulfonic acid
SMILESCC(CC(N)c1cccs1)S(=O)(=O)O
InChIInChI=1S/C8H13NO3S2/c1-6(14(10,11)12)5-7(9)8-3-2-4-13-8/h2-4,6-7H,5,9H2,1H3,(H,10,11,12)
InChIKeyACVRKNNQYWEYSF-UHFFFAOYSA-N
XLogP1.41
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-amino-4-thiophen-2-ylbutane-2-sulfonic acid?
The IUPAC name of 4-amino-4-thiophen-2-ylbutane-2-sulfonic acid (CID 87823051) is 4-amino-4-thiophen-2-ylbutane-2-sulfonic acid.
What is the SMILES notation for 4-amino-4-thiophen-2-ylbutane-2-sulfonic acid?
The canonical SMILES for 4-amino-4-thiophen-2-ylbutane-2-sulfonic acid is CC(CC(N)c1cccs1)S(=O)(=O)O.
What is the InChIKey of 4-amino-4-thiophen-2-ylbutane-2-sulfonic acid?
The InChIKey is ACVRKNNQYWEYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S2/c1-6(14(10,11)12)5-7(9)8-3-2-4-13-8/h2-4,6-7H,5,9H2,1H3,(H,10,11,12).
What are the key properties of 4-amino-4-thiophen-2-ylbutane-2-sulfonic acid?
4-amino-4-thiophen-2-ylbutane-2-sulfonic acid has a molecular weight of 235.33 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-thiophen-2-ylbutane-2-sulfonic acid is sourced from PubChem (CID 87823051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).