1-(4-bromophenyl)sulfanyl-2-nitrobenzene

C12H8BrNO2S — CID 57082232

IUPAC1-(4-bromophenyl)sulfanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1Sc1ccc(Br)cc1
InChIInChI=1S/C12H8BrNO2S/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H
InChIKeyUXUVBGNBTSQDHL-UHFFFAOYSA-N
MW310.17 g/mol
LogP4.51
Rot. Bonds3

About 1-(4-bromophenyl)sulfanyl-2-nitrobenzene

1-(4-bromophenyl)sulfanyl-2-nitrobenzene (PubChem CID 57082232) has the molecular formula C12H8BrNO2S and a molecular weight of 310.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)sulfanyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-bromophenyl)sulfanyl-2-nitrobenzene
PubChem CID57082232
Molecular FormulaC12H8BrNO2S
Molecular Weight310.17 g/mol
Exact Mass308.95
IUPAC Name1-(4-bromophenyl)sulfanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1Sc1ccc(Br)cc1
InChIInChI=1S/C12H8BrNO2S/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H
InChIKeyUXUVBGNBTSQDHL-UHFFFAOYSA-N
XLogP4.51
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)sulfanyl-2-nitrobenzene?
The IUPAC name of 1-(4-bromophenyl)sulfanyl-2-nitrobenzene (CID 57082232) is 1-(4-bromophenyl)sulfanyl-2-nitrobenzene.
What is the SMILES notation for 1-(4-bromophenyl)sulfanyl-2-nitrobenzene?
The canonical SMILES for 1-(4-bromophenyl)sulfanyl-2-nitrobenzene is O=[N+]([O-])c1ccccc1Sc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)sulfanyl-2-nitrobenzene?
The InChIKey is UXUVBGNBTSQDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO2S/c13-9-5-7-10(8-6-9)17-12-4-2-1-3-11(12)14(15)16/h1-8H.
What are the key properties of 1-(4-bromophenyl)sulfanyl-2-nitrobenzene?
1-(4-bromophenyl)sulfanyl-2-nitrobenzene has a molecular weight of 310.17 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)sulfanyl-2-nitrobenzene is sourced from PubChem (CID 57082232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).