3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid

C10H21NO3S — CID 11736484

IUPAC3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid
SMILESC[C@H]1CCCC[C@H]1NCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-9-5-2-3-6-10(9)11-7-4-8-15(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14)/t9-,10+/m0/s1
InChIKeyHHQSXMAUOZTKLO-VHSXEESVSA-N
MW235.35 g/mol
LogP1.43
Rot. Bonds5

About 3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid

3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid (PubChem CID 11736484) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid
PubChem CID11736484
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid
SMILESC[C@H]1CCCC[C@H]1NCCCS(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-9-5-2-3-6-10(9)11-7-4-8-15(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14)/t9-,10+/m0/s1
InChIKeyHHQSXMAUOZTKLO-VHSXEESVSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.43
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 3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid?
The IUPAC name of 3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid (CID 11736484) is 3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid is C[C@H]1CCCC[C@H]1NCCCS(=O)(=O)O.
What is the InChIKey of 3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid?
The InChIKey is HHQSXMAUOZTKLO-VHSXEESVSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-9-5-2-3-6-10(9)11-7-4-8-15(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14)/t9-,10+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid?
3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid has a molecular weight of 235.35 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-methylcyclohexyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 11736484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).