4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine

C11H16BrNS — CID 117437841

IUPAC4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine
SMILESCSc1cccc(Br)c1CCCCN
InChIInChI=1S/C11H16BrNS/c1-14-11-7-4-6-10(12)9(11)5-2-3-8-13/h4,6-7H,2-3,5,8,13H2,1H3
InChIKeyJROJUEDQCMBPHV-UHFFFAOYSA-N
MW274.23 g/mol
LogP3.45
Rot. Bonds5

About 4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine

4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine (PubChem CID 117437841) has the molecular formula C11H16BrNS and a molecular weight of 274.23 g/mol. Its IUPAC name is 4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine
PubChem CID117437841
Molecular FormulaC11H16BrNS
Molecular Weight274.23 g/mol
Exact Mass273.02
IUPAC Name4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine
SMILESCSc1cccc(Br)c1CCCCN
InChIInChI=1S/C11H16BrNS/c1-14-11-7-4-6-10(12)9(11)5-2-3-8-13/h4,6-7H,2-3,5,8,13H2,1H3
InChIKeyJROJUEDQCMBPHV-UHFFFAOYSA-N
XLogP3.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromo-6-methylsulfanylphenyl)propan-1-amine
CID 117404148
4-(5-bromo-2-methylsulfanylphenyl)butan-1-amine
CID 117437843
4-[7-bromo-5-chloro-2-(2-methylsulfanylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4669665
1-bromo-2-iodo-3-methylsulfanylbenzene
CID 91881110
2-(2-bromo-6-methylsulfanylphenyl)propan-1-amine
CID 117404152
2-(2-bromo-6-fluorophenyl)ethanamine
CID 83384131
4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine
CID 117331778
2-(4-aminobutyl)benzene-1,3-diol
CID 117278743
(2-chloro-6-methylsulfanylphenyl)methanamine
CID 62495314
(2-bromo-6-methylsulfanylphenyl)hydrazine
CID 131212984
[2-bromo-6-(3-methylphenyl)sulfanylphenyl]methanamine
CID 114884661
4-(3-bromo-2,5,6-trifluorophenyl)butan-1-amine
CID 117115711

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine?
The IUPAC name of 4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine (CID 117437841) is 4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine.
What is the SMILES notation for 4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine?
The canonical SMILES for 4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine is CSc1cccc(Br)c1CCCCN.
What is the InChIKey of 4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine?
The InChIKey is JROJUEDQCMBPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNS/c1-14-11-7-4-6-10(12)9(11)5-2-3-8-13/h4,6-7H,2-3,5,8,13H2,1H3.
What are the key properties of 4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine?
4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine has a molecular weight of 274.23 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-6-methylsulfanylphenyl)butan-1-amine is sourced from PubChem (CID 117437841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).