4-[3-(2-bromophenyl)sulfanylpropyl]aniline

C15H16BrNS — CID 113384419

IUPAC4-[3-(2-bromophenyl)sulfanylpropyl]aniline
SMILESNc1ccc(CCCSc2ccccc2Br)cc1
InChIInChI=1S/C15H16BrNS/c16-14-5-1-2-6-15(14)18-11-3-4-12-7-9-13(17)10-8-12/h1-2,5-10H,3-4,11,17H2
InChIKeyBRSOCSKUFAFLPZ-UHFFFAOYSA-N
MW322.27 g/mol
LogP4.76
Rot. Bonds5

About 4-[3-(2-bromophenyl)sulfanylpropyl]aniline

4-[3-(2-bromophenyl)sulfanylpropyl]aniline (PubChem CID 113384419) has the molecular formula C15H16BrNS and a molecular weight of 322.27 g/mol. Its IUPAC name is 4-[3-(2-bromophenyl)sulfanylpropyl]aniline.

Molecular Properties

Compound Name4-[3-(2-bromophenyl)sulfanylpropyl]aniline
PubChem CID113384419
Molecular FormulaC15H16BrNS
Molecular Weight322.27 g/mol
Exact Mass321.02
IUPAC Name4-[3-(2-bromophenyl)sulfanylpropyl]aniline
SMILESNc1ccc(CCCSc2ccccc2Br)cc1
InChIInChI=1S/C15H16BrNS/c16-14-5-1-2-6-15(14)18-11-3-4-12-7-9-13(17)10-8-12/h1-2,5-10H,3-4,11,17H2
InChIKeyBRSOCSKUFAFLPZ-UHFFFAOYSA-N
XLogP4.76
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromophenyl)sulfanylpropyl]aniline?
The IUPAC name of 4-[3-(2-bromophenyl)sulfanylpropyl]aniline (CID 113384419) is 4-[3-(2-bromophenyl)sulfanylpropyl]aniline.
What is the SMILES notation for 4-[3-(2-bromophenyl)sulfanylpropyl]aniline?
The canonical SMILES for 4-[3-(2-bromophenyl)sulfanylpropyl]aniline is Nc1ccc(CCCSc2ccccc2Br)cc1.
What is the InChIKey of 4-[3-(2-bromophenyl)sulfanylpropyl]aniline?
The InChIKey is BRSOCSKUFAFLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNS/c16-14-5-1-2-6-15(14)18-11-3-4-12-7-9-13(17)10-8-12/h1-2,5-10H,3-4,11,17H2.
What are the key properties of 4-[3-(2-bromophenyl)sulfanylpropyl]aniline?
4-[3-(2-bromophenyl)sulfanylpropyl]aniline has a molecular weight of 322.27 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromophenyl)sulfanylpropyl]aniline is sourced from PubChem (CID 113384419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).