2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine

C17H20BrNS — CID 63818081

IUPAC2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
SMILESCC(C)c1ccc(Sc2cc(Br)ccc2CCN)cc1
InChIInChI=1S/C17H20BrNS/c1-12(2)13-4-7-16(8-5-13)20-17-11-15(18)6-3-14(17)9-10-19/h3-8,11-12H,9-10,19H2,1-2H3
InChIKeyMRNJEAQELFWOKN-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.22
Rot. Bonds5

About 2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine

2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine (PubChem CID 63818081) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
PubChem CID63818081
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine
SMILESCC(C)c1ccc(Sc2cc(Br)ccc2CCN)cc1
InChIInChI=1S/C17H20BrNS/c1-12(2)13-4-7-16(8-5-13)20-17-11-15(18)6-3-14(17)9-10-19/h3-8,11-12H,9-10,19H2,1-2H3
InChIKeyMRNJEAQELFWOKN-UHFFFAOYSA-N
XLogP5.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-Bromo-2-(3,4-difluorophenyl)sulfanylphenyl]ethanamine
CID 55240455
2-[4-Bromo-2-(2,5-difluorophenyl)sulfanylphenyl]ethanamine
CID 55240650
1-[2-(3-Bromophenyl)sulfanyl-5-fluorophenyl]propan-2-amine
CID 55259817
1-(4-Bromophenyl)-1-(2-fluorophenyl)sulfanylbutan-2-amine
CID 61616527
1-(4-Bromophenyl)-1-(4-fluorophenyl)sulfanylbutan-2-amine
CID 61616587
1-(3-Bromophenyl)sulfanyl-1-(2-fluorophenyl)butan-2-amine
CID 62803718
1-(3-Bromophenyl)sulfanyl-1-(4-fluorophenyl)butan-2-amine
CID 62804415
1-(3-Bromophenyl)sulfanyl-1-(3-fluorophenyl)butan-2-amine
CID 62805329
N-[[4-bromo-2-(2-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63805072
N-[[4-bromo-2-(4-fluorophenyl)sulfanylphenyl]methyl]-2-methylpropan-1-amine
CID 63805270
[4-Bromo-2-(2-fluorophenyl)sulfanylphenyl]methanamine
CID 63805947
[4-Bromo-2-(4-fluorophenyl)sulfanylphenyl]methanamine
CID 63806139

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine?
The IUPAC name of 2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine (CID 63818081) is 2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine.
What is the SMILES notation for 2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine?
The canonical SMILES for 2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine is CC(C)c1ccc(Sc2cc(Br)ccc2CCN)cc1.
What is the InChIKey of 2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine?
The InChIKey is MRNJEAQELFWOKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-12(2)13-4-7-16(8-5-13)20-17-11-15(18)6-3-14(17)9-10-19/h3-8,11-12H,9-10,19H2,1-2H3.
What are the key properties of 2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine?
2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine has a molecular weight of 350.33 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(4-propan-2-ylphenyl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 63818081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).