2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline

C18H16BrNS — CID 63515639

IUPAC2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline
SMILESBrc1ccccc1NCCSc1ccc2ccccc2c1
InChIInChI=1S/C18H16BrNS/c19-17-7-3-4-8-18(17)20-11-12-21-16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13,20H,11-12H2
InChIKeyUYYUICHKBQNBOD-UHFFFAOYSA-N
MW358.30 g/mol
LogP5.81
Rot. Bonds5

About 2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline

2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline (PubChem CID 63515639) has the molecular formula C18H16BrNS and a molecular weight of 358.30 g/mol. Its IUPAC name is 2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline
PubChem CID63515639
Molecular FormulaC18H16BrNS
Molecular Weight358.30 g/mol
Exact Mass357.02
IUPAC Name2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline
SMILESBrc1ccccc1NCCSc1ccc2ccccc2c1
InChIInChI=1S/C18H16BrNS/c19-17-7-3-4-8-18(17)20-11-12-21-16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13,20H,11-12H2
InChIKeyUYYUICHKBQNBOD-UHFFFAOYSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.30
LogP ≤ 55.81
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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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline?
The IUPAC name of 2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline (CID 63515639) is 2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline.
What is the SMILES notation for 2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline?
The canonical SMILES for 2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline is Brc1ccccc1NCCSc1ccc2ccccc2c1.
What is the InChIKey of 2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline?
The InChIKey is UYYUICHKBQNBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNS/c19-17-7-3-4-8-18(17)20-11-12-21-16-10-9-14-5-1-2-6-15(14)13-16/h1-10,13,20H,11-12H2.
What are the key properties of 2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline?
2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline has a molecular weight of 358.30 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-naphthalen-2-ylsulfanylethyl)aniline is sourced from PubChem (CID 63515639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).