5-(4-aminobutyl)-2-methylsulfonylphenol

C11H17NO3S — CID 117360580

IUPAC5-(4-aminobutyl)-2-methylsulfonylphenol
SMILESCS(=O)(=O)c1ccc(CCCCN)cc1O
InChIInChI=1S/C11H17NO3S/c1-16(14,15)11-6-5-9(8-10(11)13)4-2-3-7-12/h5-6,8,13H,2-4,7,12H2,1H3
InChIKeySPZOKZPAZFHNDE-UHFFFAOYSA-N
MW243.33 g/mol
LogP1.08
Rot. Bonds5

About 5-(4-aminobutyl)-2-methylsulfonylphenol

5-(4-aminobutyl)-2-methylsulfonylphenol (PubChem CID 117360580) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is 5-(4-aminobutyl)-2-methylsulfonylphenol.

Molecular Properties

Compound Name5-(4-aminobutyl)-2-methylsulfonylphenol
PubChem CID117360580
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name5-(4-aminobutyl)-2-methylsulfonylphenol
SMILESCS(=O)(=O)c1ccc(CCCCN)cc1O
InChIInChI=1S/C11H17NO3S/c1-16(14,15)11-6-5-9(8-10(11)13)4-2-3-7-12/h5-6,8,13H,2-4,7,12H2,1H3
InChIKeySPZOKZPAZFHNDE-UHFFFAOYSA-N
XLogP1.08
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylsulfonyl-5-propylphenol
CID 174640128
4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine
CID 117355936
3-(3-hydroxy-4-methylsulfonylphenyl)propanamide
CID 68518309
3-(4-methyl-3-methylsulfonylphenyl)propan-1-amine
CID 117327499
5-(4-aminobutyl)-2-methylsulfanylphenol
CID 117302194
5-(4-aminobutyl)-2-methyl-4-methylsulfonylphenol
CID 117397109
2-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 84785221
4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine
CID 117491428
5-(4-aminobutyl)-2-methoxybenzenesulfonamide;hydrochloride
CID 22157092
4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine
CID 117492810
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
4-(3,4-diethylphenyl)butan-1-amine
CID 115483378

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-2-methylsulfonylphenol?
The IUPAC name of 5-(4-aminobutyl)-2-methylsulfonylphenol (CID 117360580) is 5-(4-aminobutyl)-2-methylsulfonylphenol.
What is the SMILES notation for 5-(4-aminobutyl)-2-methylsulfonylphenol?
The canonical SMILES for 5-(4-aminobutyl)-2-methylsulfonylphenol is CS(=O)(=O)c1ccc(CCCCN)cc1O.
What is the InChIKey of 5-(4-aminobutyl)-2-methylsulfonylphenol?
The InChIKey is SPZOKZPAZFHNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-16(14,15)11-6-5-9(8-10(11)13)4-2-3-7-12/h5-6,8,13H,2-4,7,12H2,1H3.
What are the key properties of 5-(4-aminobutyl)-2-methylsulfonylphenol?
5-(4-aminobutyl)-2-methylsulfonylphenol has a molecular weight of 243.33 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-2-methylsulfonylphenol is sourced from PubChem (CID 117360580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).