3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline

C17H14BrNS — CID 43519161

IUPAC3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline
SMILESNc1cccc(Br)c1CSc1ccc2ccccc2c1
InChIInChI=1S/C17H14BrNS/c18-16-6-3-7-17(19)15(16)11-20-14-9-8-12-4-1-2-5-13(12)10-14/h1-10H,11,19H2
InChIKeyKGFCGAGDWMUEEE-UHFFFAOYSA-N
MW344.28 g/mol
LogP5.48
Rot. Bonds3

About 3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline

3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline (PubChem CID 43519161) has the molecular formula C17H14BrNS and a molecular weight of 344.28 g/mol. Its IUPAC name is 3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline
PubChem CID43519161
Molecular FormulaC17H14BrNS
Molecular Weight344.28 g/mol
Exact Mass343.00
IUPAC Name3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline
SMILESNc1cccc(Br)c1CSc1ccc2ccccc2c1
InChIInChI=1S/C17H14BrNS/c18-16-6-3-7-17(19)15(16)11-20-14-9-8-12-4-1-2-5-13(12)10-14/h1-10H,11,19H2
InChIKeyKGFCGAGDWMUEEE-UHFFFAOYSA-N
XLogP5.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.28
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline?
The IUPAC name of 3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline (CID 43519161) is 3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline is Nc1cccc(Br)c1CSc1ccc2ccccc2c1.
What is the InChIKey of 3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline?
The InChIKey is KGFCGAGDWMUEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNS/c18-16-6-3-7-17(19)15(16)11-20-14-9-8-12-4-1-2-5-13(12)10-14/h1-10H,11,19H2.
What are the key properties of 3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline?
3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline has a molecular weight of 344.28 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(naphthalen-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 43519161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).