5-(4-aminobutyl)-2-methylsulfanylphenol

C11H17NOS — CID 117302194

IUPAC5-(4-aminobutyl)-2-methylsulfanylphenol
SMILESCSc1ccc(CCCCN)cc1O
InChIInChI=1S/C11H17NOS/c1-14-11-6-5-9(8-10(11)13)4-2-3-7-12/h5-6,8,13H,2-4,7,12H2,1H3
InChIKeyZVUKPIOEFDSOMM-UHFFFAOYSA-N
MW211.33 g/mol
LogP2.40
Rot. Bonds5

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

5-(4-aminobutyl)-2-methylsulfanylphenol (PubChem CID 117302194) has the molecular formula C11H17NOS and a molecular weight of 211.33 g/mol. Its IUPAC name is 5-(4-aminobutyl)-2-methylsulfanylphenol.

Molecular Properties

Compound Name5-(4-aminobutyl)-2-methylsulfanylphenol
PubChem CID117302194
Molecular FormulaC11H17NOS
Molecular Weight211.33 g/mol
Exact Mass211.10
IUPAC Name5-(4-aminobutyl)-2-methylsulfanylphenol
SMILESCSc1ccc(CCCCN)cc1O
InChIInChI=1S/C11H17NOS/c1-14-11-6-5-9(8-10(11)13)4-2-3-7-12/h5-6,8,13H,2-4,7,12H2,1H3
InChIKeyZVUKPIOEFDSOMM-UHFFFAOYSA-N
XLogP2.40
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluoro-3-methylsulfanylphenyl)propan-1-amine
CID 117288827
3-(4-methyl-3-methylsulfanylphenyl)propan-1-amine
CID 117285805
5-(4-aminobutyl)-2-methylsulfonylphenol
CID 117360580
4-(4-methylsulfanylphenyl)butan-1-amine
CID 10559771
2-(3-fluoro-4-methylsulfanylphenyl)ethanamine
CID 63818354
4-[4-(4-aminobutyl)phenyl]butan-1-amine
CID 13016028
4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine
CID 117331778
5-(3-aminopropyl)-2-methoxyphenol
CID 55265877
4-(3,4-dimethylphenyl)butan-1-amine
CID 19797655
2-(3-chloro-4-methylsulfanylphenyl)ethanamine
CID 81159751
4-(5-bromo-2-methylsulfanylphenyl)butan-1-amine
CID 117437843
6-(4-fluorophenyl)hexan-1-amine
CID 18470415

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-2-methylsulfanylphenol?
The IUPAC name of 5-(4-aminobutyl)-2-methylsulfanylphenol (CID 117302194) is 5-(4-aminobutyl)-2-methylsulfanylphenol.
What is the SMILES notation for 5-(4-aminobutyl)-2-methylsulfanylphenol?
The canonical SMILES for 5-(4-aminobutyl)-2-methylsulfanylphenol is CSc1ccc(CCCCN)cc1O.
What is the InChIKey of 5-(4-aminobutyl)-2-methylsulfanylphenol?
The InChIKey is ZVUKPIOEFDSOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS/c1-14-11-6-5-9(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-methylsulfanylphenol?
5-(4-aminobutyl)-2-methylsulfanylphenol has a molecular weight of 211.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-2-methylsulfanylphenol is sourced from PubChem (CID 117302194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).