5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione

C16H9BrO2S — CID 139193426

IUPAC5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2c(Sc3ccc(Br)cc3)cccc21
InChIInChI=1S/C16H9BrO2S/c17-10-4-6-11(7-5-10)20-15-3-1-2-12-13(18)8-9-14(19)16(12)15/h1-9H
InChIKeyYNNGMAIRWBNJND-UHFFFAOYSA-N
MW345.22 g/mol
LogP4.54
Rot. Bonds2

About 5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione

5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione (PubChem CID 139193426) has the molecular formula C16H9BrO2S and a molecular weight of 345.22 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione
PubChem CID139193426
Molecular FormulaC16H9BrO2S
Molecular Weight345.22 g/mol
Exact Mass343.95
IUPAC Name5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione
SMILESO=C1C=CC(=O)c2c(Sc3ccc(Br)cc3)cccc21
InChIInChI=1S/C16H9BrO2S/c17-10-4-6-11(7-5-10)20-15-3-1-2-12-13(18)8-9-14(19)16(12)15/h1-9H
InChIKeyYNNGMAIRWBNJND-UHFFFAOYSA-N
XLogP4.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzenecarbothioic acid, S-(4-bromophenyl) ester
CID 34164
(E)-1,3-bis(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
CID 24961111
1,2-Naphthoquinone, 4-(phenylthio)-
CID 617220
1,4-Naphthalenedione, 2-(phenylthio)-
CID 622329
3-[(4-Bromophenyl)methyl]thiochromen-4-one
CID 2802781
4-(4-Bromophenylthio)-3-isopropylnaphthalene-1,2-dione
CID 44409675
5-(4-Methylphenyl)sulfanylnaphthalene-1,4-dione
CID 155568888
4-(3-Methylphenyl)sulfanylnaphthalene-1,2-dione
CID 162667073
2-Methyl-3-(phenylsulfanyl)naphthoquinone
CID 825105
2-Bromo-10-thiaxanthenone
CID 318101
2,3-Bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione
CID 15959328
5-Phenylsulfanylnaphthalene-1,4-dione
CID 85531672

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione?
The IUPAC name of 5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione (CID 139193426) is 5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione.
What is the SMILES notation for 5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione?
The canonical SMILES for 5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione is O=C1C=CC(=O)c2c(Sc3ccc(Br)cc3)cccc21.
What is the InChIKey of 5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione?
The InChIKey is YNNGMAIRWBNJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrO2S/c17-10-4-6-11(7-5-10)20-15-3-1-2-12-13(18)8-9-14(19)16(12)15/h1-9H.
What are the key properties of 5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione?
5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione has a molecular weight of 345.22 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfanylnaphthalene-1,4-dione is sourced from PubChem (CID 139193426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).