4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid

C11H21NO3S — CID 89069415

IUPAC4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid
SMILESC=C1CCCCC1NCCC(C)S(=O)(=O)O
InChIInChI=1S/C11H21NO3S/c1-9-5-3-4-6-11(9)12-8-7-10(2)16(13,14)15/h10-12H,1,3-8H2,2H3,(H,13,14,15)
InChIKeyLHTHGLPXUOFVIA-UHFFFAOYSA-N
MW247.36 g/mol
LogP1.74
Rot. Bonds5

About 4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid

4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid (PubChem CID 89069415) has the molecular formula C11H21NO3S and a molecular weight of 247.36 g/mol. Its IUPAC name is 4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid.

Molecular Properties

Compound Name4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid
PubChem CID89069415
Molecular FormulaC11H21NO3S
Molecular Weight247.36 g/mol
Exact Mass247.12
IUPAC Name4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid
SMILESC=C1CCCCC1NCCC(C)S(=O)(=O)O
InChIInChI=1S/C11H21NO3S/c1-9-5-3-4-6-11(9)12-8-7-10(2)16(13,14)15/h10-12H,1,3-8H2,2H3,(H,13,14,15)
InChIKeyLHTHGLPXUOFVIA-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid?
The IUPAC name of 4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid (CID 89069415) is 4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid.
What is the SMILES notation for 4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid?
The canonical SMILES for 4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid is C=C1CCCCC1NCCC(C)S(=O)(=O)O.
What is the InChIKey of 4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid?
The InChIKey is LHTHGLPXUOFVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3S/c1-9-5-3-4-6-11(9)12-8-7-10(2)16(13,14)15/h10-12H,1,3-8H2,2H3,(H,13,14,15).
What are the key properties of 4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid?
4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid has a molecular weight of 247.36 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylidenecyclohexyl)amino]butane-2-sulfonic acid is sourced from PubChem (CID 89069415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).