4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid

C11H19NO3S2 — CID 87095468

IUPAC4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid
SMILESCC(CNCCC(C)S(=O)(=O)O)c1cccs1
InChIInChI=1S/C11H19NO3S2/c1-9(11-4-3-7-16-11)8-12-6-5-10(2)17(13,14)15/h3-4,7,9-10,12H,5-6,8H2,1-2H3,(H,13,14,15)
InChIKeyQPKZXBNFRPMFJH-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.11
Rot. Bonds7

About 4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid

4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid (PubChem CID 87095468) has the molecular formula C11H19NO3S2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid.

Molecular Properties

Compound Name4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid
PubChem CID87095468
Molecular FormulaC11H19NO3S2
Molecular Weight277.41 g/mol
Exact Mass277.08
IUPAC Name4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid
SMILESCC(CNCCC(C)S(=O)(=O)O)c1cccs1
InChIInChI=1S/C11H19NO3S2/c1-9(11-4-3-7-16-11)8-12-6-5-10(2)17(13,14)15/h3-4,7,9-10,12H,5-6,8H2,1-2H3,(H,13,14,15)
InChIKeyQPKZXBNFRPMFJH-UHFFFAOYSA-N
XLogP2.11
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid?
The IUPAC name of 4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid (CID 87095468) is 4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid.
What is the SMILES notation for 4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid?
The canonical SMILES for 4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid is CC(CNCCC(C)S(=O)(=O)O)c1cccs1.
What is the InChIKey of 4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid?
The InChIKey is QPKZXBNFRPMFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S2/c1-9(11-4-3-7-16-11)8-12-6-5-10(2)17(13,14)15/h3-4,7,9-10,12H,5-6,8H2,1-2H3,(H,13,14,15).
What are the key properties of 4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid?
4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid has a molecular weight of 277.41 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-thiophen-2-ylpropylamino)butane-2-sulfonic acid is sourced from PubChem (CID 87095468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).