2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid

C10H19NO4S — CID 160583598

IUPAC2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(C)(S(=O)(=O)O)C=C1.NCCO
InChIInChI=1S/C8H12O3S.C2H7NO/c1-7-3-5-8(2,6-4-7)12(9,10)11;3-1-2-4/h3-5H,6H2,1-2H3,(H,9,10,11);4H,1-3H2
InChIKeyRCCHIUGZHBJATE-UHFFFAOYSA-N
MW249.33 g/mol
LogP0.48
Rot. Bonds2

About 2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid

2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid (PubChem CID 160583598) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid.

Molecular Properties

Compound Name2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
PubChem CID160583598
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid
SMILESCC1=CCC(C)(S(=O)(=O)O)C=C1.NCCO
InChIInChI=1S/C8H12O3S.C2H7NO/c1-7-3-5-8(2,6-4-7)12(9,10)11;3-1-2-4/h3-5H,6H2,1-2H3,(H,9,10,11);4H,1-3H2
InChIKeyRCCHIUGZHBJATE-UHFFFAOYSA-N
XLogP0.48
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-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 2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The IUPAC name of 2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid (CID 160583598) is 2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid.
What is the SMILES notation for 2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The canonical SMILES for 2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid is CC1=CCC(C)(S(=O)(=O)O)C=C1.NCCO.
What is the InChIKey of 2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
The InChIKey is RCCHIUGZHBJATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S.C2H7NO/c1-7-3-5-8(2,6-4-7)12(9,10)11;3-1-2-4/h3-5H,6H2,1-2H3,(H,9,10,11);4H,1-3H2.
What are the key properties of 2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid?
2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid has a molecular weight of 249.33 g/mol, XLogP of 0.48, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;1,4-dimethylcyclohexa-2,4-diene-1-sulfonic acid is sourced from PubChem (CID 160583598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).