2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione

C24H15BrO3S — CID 14492348

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione
SMILESO=C(CC1=C(Sc2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C24H15BrO3S/c25-16-12-10-15(11-13-16)21(26)14-20-22(27)18-8-4-5-9-19(18)23(28)24(20)29-17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyOCPFGDYTCVNZLH-UHFFFAOYSA-N
MW463.35 g/mol
LogP6.15
Rot. Bonds5

About 2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione

2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione (PubChem CID 14492348) has the molecular formula C24H15BrO3S and a molecular weight of 463.35 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione
PubChem CID14492348
Molecular FormulaC24H15BrO3S
Molecular Weight463.35 g/mol
Exact Mass461.99
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione
SMILESO=C(CC1=C(Sc2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1
InChIInChI=1S/C24H15BrO3S/c25-16-12-10-15(11-13-16)21(26)14-20-22(27)18-8-4-5-9-19(18)23(28)24(20)29-17-6-2-1-3-7-17/h1-13H,14H2
InChIKeyOCPFGDYTCVNZLH-UHFFFAOYSA-N
XLogP6.15
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.35
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione (CID 14492348) is 2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione is O=C(CC1=C(Sc2ccccc2)C(=O)c2ccccc2C1=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione?
The InChIKey is OCPFGDYTCVNZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrO3S/c25-16-12-10-15(11-13-16)21(26)14-20-22(27)18-8-4-5-9-19(18)23(28)24(20)29-17-6-2-1-3-7-17/h1-13H,14H2.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione?
2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione has a molecular weight of 463.35 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]-3-phenylsulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 14492348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).