1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene

C18H12BrNO2S2 — CID 11774413

IUPAC1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Sc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C18H12BrNO2S2/c19-13-1-5-15(6-2-13)23-17-9-11-18(12-10-17)24-16-7-3-14(4-8-16)20(21)22/h1-12H
InChIKeyZQTJTBHRJBXBIH-UHFFFAOYSA-N
MW418.34 g/mol
LogP6.66
Rot. Bonds5

About 1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene

1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene (PubChem CID 11774413) has the molecular formula C18H12BrNO2S2 and a molecular weight of 418.34 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
PubChem CID11774413
Molecular FormulaC18H12BrNO2S2
Molecular Weight418.34 g/mol
Exact Mass416.95
IUPAC Name1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Sc2ccc(Sc3ccc(Br)cc3)cc2)cc1
InChIInChI=1S/C18H12BrNO2S2/c19-13-1-5-15(6-2-13)23-17-9-11-18(12-10-17)24-16-7-3-14(4-8-16)20(21)22/h1-12H
InChIKeyZQTJTBHRJBXBIH-UHFFFAOYSA-N
XLogP6.66
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.34
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
1-bromo-4-nitrobenzene;ethane
CID 91498714
4-bromo-N-[4-(4-nitrophenyl)sulfanylphenyl]benzenesulfonamide
CID 3841575
2,6-dibromo-4-(4-nitrophenyl)sulfanylpyridine
CID 10883644
2-(4-bromophenyl)sulfanyl-4-nitroaniline
CID 71505418
3-(4-bromophenyl)sulfanyl-5-nitroaniline
CID 80893175
1-nitro-4-[4-[4-(4-nitrophenyl)sulfanylphenyl]sulfonylphenyl]sulfanylbenzene
CID 71326517
2-(4-bromophenyl)sulfanyl-5-nitrobenzoic acid
CID 139195799
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
1-[(4-bromophenyl)-[(4-bromophenyl)-(4-nitrophenyl)methyl]sulfanylmethyl]-4-nitrobenzene
CID 141377983
2-(4-nitrophenyl)sulfanylnaphthalene
CID 18971685
2,5-bis[(4-nitrophenyl)sulfanyl]cyclohexa-2,5-diene-1,4-dione
CID 5161150

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene?
The IUPAC name of 1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene (CID 11774413) is 1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene is O=[N+]([O-])c1ccc(Sc2ccc(Sc3ccc(Br)cc3)cc2)cc1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene?
The InChIKey is ZQTJTBHRJBXBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO2S2/c19-13-1-5-15(6-2-13)23-17-9-11-18(12-10-17)24-16-7-3-14(4-8-16)20(21)22/h1-12H.
What are the key properties of 1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene?
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene has a molecular weight of 418.34 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene is sourced from PubChem (CID 11774413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).