2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone

C14H12BrNOS — CID 4144648

IUPAC2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone
SMILESNc1ccc(SCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrNOS/c15-11-3-1-10(2-4-11)14(17)9-18-13-7-5-12(16)6-8-13/h1-8H,9,16H2
InChIKeyLYWLRWFJSOTGPP-UHFFFAOYSA-N
MW322.23 g/mol
LogP4.01
Rot. Bonds4

About 2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone

2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone (PubChem CID 4144648) has the molecular formula C14H12BrNOS and a molecular weight of 322.23 g/mol. Its IUPAC name is 2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone.

Molecular Properties

Compound Name2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone
PubChem CID4144648
Molecular FormulaC14H12BrNOS
Molecular Weight322.23 g/mol
Exact Mass320.98
IUPAC Name2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone
SMILESNc1ccc(SCC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H12BrNOS/c15-11-3-1-10(2-4-11)14(17)9-18-13-7-5-12(16)6-8-13/h1-8H,9,16H2
InChIKeyLYWLRWFJSOTGPP-UHFFFAOYSA-N
XLogP4.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone?
The IUPAC name of 2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone (CID 4144648) is 2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone.
What is the SMILES notation for 2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone?
The canonical SMILES for 2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone is Nc1ccc(SCC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone?
The InChIKey is LYWLRWFJSOTGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNOS/c15-11-3-1-10(2-4-11)14(17)9-18-13-7-5-12(16)6-8-13/h1-8H,9,16H2.
What are the key properties of 2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone?
2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone has a molecular weight of 322.23 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)sulfanyl-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 4144648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).