3-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid

C10H21NO3S — CID 11424861

IUPAC3-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid
SMILESCC1CCC(NCCCS(=O)(=O)O)CC1
InChIInChI=1S/C10H21NO3S/c1-9-3-5-10(6-4-9)11-7-2-8-15(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14)
InChIKeyUVNLRRQVXHIOKC-UHFFFAOYSA-N
MW235.35 g/mol
LogP1.43
Rot. Bonds5

About 3-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid

3-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid (PubChem CID 11424861) has the molecular formula C10H21NO3S and a molecular weight of 235.35 g/mol. Its IUPAC name is 3-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid
PubChem CID11424861
Molecular FormulaC10H21NO3S
Molecular Weight235.35 g/mol
Exact Mass235.12
IUPAC Name3-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid
SMILESCC1CCC(NCCCS(=O)(=O)O)CC1
InChIInChI=1S/C10H21NO3S/c1-9-3-5-10(6-4-9)11-7-2-8-15(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14)
InChIKeyUVNLRRQVXHIOKC-UHFFFAOYSA-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-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid?
The IUPAC name of 3-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid (CID 11424861) is 3-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 3-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid is CC1CCC(NCCCS(=O)(=O)O)CC1.
What is the InChIKey of 3-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid?
The InChIKey is UVNLRRQVXHIOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO3S/c1-9-3-5-10(6-4-9)11-7-2-8-15(12,13)14/h9-11H,2-8H2,1H3,(H,12,13,14).
What are the key properties of 3-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid?
3-[(4-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-[(4-methylcyclohexyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 11424861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).