3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid

C11H23NO3S — CID 58931800

IUPAC3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid
SMILESC[C@H](NCCCS(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C11H23NO3S/c1-10(11-6-3-2-4-7-11)12-8-5-9-16(13,14)15/h10-12H,2-9H2,1H3,(H,13,14,15)/t10-/m0/s1
InChIKeyISIMAFLHGCNJJX-JTQLQIEISA-N
MW249.38 g/mol
LogP1.82
Rot. Bonds6

About 3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid

3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid (PubChem CID 58931800) has the molecular formula C11H23NO3S and a molecular weight of 249.38 g/mol. Its IUPAC name is 3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid
PubChem CID58931800
Molecular FormulaC11H23NO3S
Molecular Weight249.38 g/mol
Exact Mass249.14
IUPAC Name3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid
SMILESC[C@H](NCCCS(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C11H23NO3S/c1-10(11-6-3-2-4-7-11)12-8-5-9-16(13,14)15/h10-12H,2-9H2,1H3,(H,13,14,15)/t10-/m0/s1
InChIKeyISIMAFLHGCNJJX-JTQLQIEISA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 51.82
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'}

Analyze 3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid (CID 58931800) is 3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid is C[C@H](NCCCS(=O)(=O)O)C1CCCCC1.
What is the InChIKey of 3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid?
The InChIKey is ISIMAFLHGCNJJX-JTQLQIEISA-N. The full InChI is InChI=1S/C11H23NO3S/c1-10(11-6-3-2-4-7-11)12-8-5-9-16(13,14)15/h10-12H,2-9H2,1H3,(H,13,14,15)/t10-/m0/s1.
What are the key properties of 3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid?
3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid has a molecular weight of 249.38 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-cyclohexylethyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 58931800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).