1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid

C10H21NO3S — CID 121482028

IUPAC1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid
SMILESCCC(NC1CCC(C)CC1)S(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-3-10(15(12,13)14)11-9-6-4-8(2)5-7-9/h8-11H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyQCWRQEGVSNKNIQ-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.78
Rot. Bonds4

About 1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid

1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid (PubChem CID 121482028) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid
PubChem CID121482028
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid
SMILESCCC(NC1CCC(C)CC1)S(=O)(=O)O
InChIInChI=1S/C10H21NO3S/c1-3-10(15(12,13)14)11-9-6-4-8(2)5-7-9/h8-11H,3-7H2,1-2H3,(H,12,13,14)
InChIKeyQCWRQEGVSNKNIQ-UHFFFAOYSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 51.78
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 1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid?
The IUPAC name of 1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid (CID 121482028) is 1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid is CCC(NC1CCC(C)CC1)S(=O)(=O)O.
What is the InChIKey of 1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid?
The InChIKey is QCWRQEGVSNKNIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-3-10(15(12,13)14)11-9-6-4-8(2)5-7-9/h8-11H,3-7H2,1-2H3,(H,12,13,14).
What are the key properties of 1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid?
1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid has a molecular weight of 235.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 121482028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).