6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione

C18H13BrO4S — CID 23038267

IUPAC6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione
SMILESCOC1=C(OC)C(=O)c2cc(Sc3ccc(Br)cc3)ccc2C1=O
InChIInChI=1S/C18H13BrO4S/c1-22-17-15(20)13-8-7-12(9-14(13)16(21)18(17)23-2)24-11-5-3-10(19)4-6-11/h3-9H,1-2H3
InChIKeyOATJENIJFQVCJG-UHFFFAOYSA-N
MW405.27 g/mol
LogP4.48
Rot. Bonds4

About 6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione

6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione (PubChem CID 23038267) has the molecular formula C18H13BrO4S and a molecular weight of 405.27 g/mol. Its IUPAC name is 6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione
PubChem CID23038267
Molecular FormulaC18H13BrO4S
Molecular Weight405.27 g/mol
Exact Mass403.97
IUPAC Name6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione
SMILESCOC1=C(OC)C(=O)c2cc(Sc3ccc(Br)cc3)ccc2C1=O
InChIInChI=1S/C18H13BrO4S/c1-22-17-15(20)13-8-7-12(9-14(13)16(21)18(17)23-2)24-11-5-3-10(19)4-6-11/h3-9H,1-2H3
InChIKeyOATJENIJFQVCJG-UHFFFAOYSA-N
XLogP4.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.27
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione (CID 23038267) is 6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione is COC1=C(OC)C(=O)c2cc(Sc3ccc(Br)cc3)ccc2C1=O.
What is the InChIKey of 6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione?
The InChIKey is OATJENIJFQVCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO4S/c1-22-17-15(20)13-8-7-12(9-14(13)16(21)18(17)23-2)24-11-5-3-10(19)4-6-11/h3-9H,1-2H3.
What are the key properties of 6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione?
6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione has a molecular weight of 405.27 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)sulfanyl-2,3-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 23038267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).