2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione

C22H12Br2O2S2 — CID 15959328

IUPAC2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione
SMILESO=C1C(Sc2ccc(Br)cc2)=C(Sc2ccc(Br)cc2)C(=O)c2ccccc21
InChIInChI=1S/C22H12Br2O2S2/c23-13-5-9-15(10-6-13)27-21-19(25)17-3-1-2-4-18(17)20(26)22(21)28-16-11-7-14(24)8-12-16/h1-12H
InChIKeyOJAKHIGRFKTEJL-UHFFFAOYSA-N
MW532.28 g/mol
LogP7.39
Rot. Bonds4

About 2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione

2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione (PubChem CID 15959328) has the molecular formula C22H12Br2O2S2 and a molecular weight of 532.28 g/mol. Its IUPAC name is 2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione
PubChem CID15959328
Molecular FormulaC22H12Br2O2S2
Molecular Weight532.28 g/mol
Exact Mass529.86
IUPAC Name2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione
SMILESO=C1C(Sc2ccc(Br)cc2)=C(Sc2ccc(Br)cc2)C(=O)c2ccccc21
InChIInChI=1S/C22H12Br2O2S2/c23-13-5-9-15(10-6-13)27-21-19(25)17-3-1-2-4-18(17)20(26)22(21)28-16-11-7-14(24)8-12-16/h1-12H
InChIKeyOJAKHIGRFKTEJL-UHFFFAOYSA-N
XLogP7.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.28
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione?
The IUPAC name of 2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione (CID 15959328) is 2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione?
The canonical SMILES for 2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione is O=C1C(Sc2ccc(Br)cc2)=C(Sc2ccc(Br)cc2)C(=O)c2ccccc21.
What is the InChIKey of 2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione?
The InChIKey is OJAKHIGRFKTEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Br2O2S2/c23-13-5-9-15(10-6-13)27-21-19(25)17-3-1-2-4-18(17)20(26)22(21)28-16-11-7-14(24)8-12-16/h1-12H.
What are the key properties of 2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione?
2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione has a molecular weight of 532.28 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione is sourced from PubChem (CID 15959328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).