4-(4-bromo-2-nitrophenyl)sulfanyloxane

C11H12BrNO3S — CID 62991760

IUPAC4-(4-bromo-2-nitrophenyl)sulfanyloxane
SMILESO=[N+]([O-])c1cc(Br)ccc1SC1CCOCC1
InChIInChI=1S/C11H12BrNO3S/c12-8-1-2-11(10(7-8)13(14)15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2
InChIKeyGEFFUHKFUPUXFE-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.63
Rot. Bonds3

About 4-(4-bromo-2-nitrophenyl)sulfanyloxane

4-(4-bromo-2-nitrophenyl)sulfanyloxane (PubChem CID 62991760) has the molecular formula C11H12BrNO3S and a molecular weight of 318.19 g/mol. Its IUPAC name is 4-(4-bromo-2-nitrophenyl)sulfanyloxane.

Molecular Properties

Compound Name4-(4-bromo-2-nitrophenyl)sulfanyloxane
PubChem CID62991760
Molecular FormulaC11H12BrNO3S
Molecular Weight318.19 g/mol
Exact Mass316.97
IUPAC Name4-(4-bromo-2-nitrophenyl)sulfanyloxane
SMILESO=[N+]([O-])c1cc(Br)ccc1SC1CCOCC1
InChIInChI=1S/C11H12BrNO3S/c12-8-1-2-11(10(7-8)13(14)15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2
InChIKeyGEFFUHKFUPUXFE-UHFFFAOYSA-N
XLogP3.63
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.63
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

4-bromo-1-cyclohexylsulfanyl-2-nitrobenzene
CID 60647428
3-(4-bromo-2-nitrophenyl)sulfanyl-2-methyloxolane
CID 103846683
[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]methanamine
CID 114893852
1-[5-bromo-2-(oxan-4-ylsulfanyl)phenyl]ethanol
CID 82973582
4-bromo-2-nitro-N-(oxan-4-ylmethyl)aniline
CID 62386169
N-[(4-bromo-2-nitrophenyl)methyl]oxan-4-amine
CID 114381098
4-cyclopentylsulfanyl-3-nitrobenzoic acid
CID 5305268
4-bromo-1-(3-methylbutan-2-ylsulfanyl)-2-nitrobenzene
CID 107754014
2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
CID 122587142
4-[(4-bromo-2-nitrophenyl)methyl]oxane;5-bromo-2-(oxan-4-ylmethyl)aniline
CID 161127875
4-(5-bromo-2-nitrophenyl)morpholine
CID 71651965
3-[(4-bromo-2-nitrophenyl)methyl]oxan-4-ol
CID 106471353

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-nitrophenyl)sulfanyloxane?
The IUPAC name of 4-(4-bromo-2-nitrophenyl)sulfanyloxane (CID 62991760) is 4-(4-bromo-2-nitrophenyl)sulfanyloxane.
What is the SMILES notation for 4-(4-bromo-2-nitrophenyl)sulfanyloxane?
The canonical SMILES for 4-(4-bromo-2-nitrophenyl)sulfanyloxane is O=[N+]([O-])c1cc(Br)ccc1SC1CCOCC1.
What is the InChIKey of 4-(4-bromo-2-nitrophenyl)sulfanyloxane?
The InChIKey is GEFFUHKFUPUXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3S/c12-8-1-2-11(10(7-8)13(14)15)17-9-3-5-16-6-4-9/h1-2,7,9H,3-6H2.
What are the key properties of 4-(4-bromo-2-nitrophenyl)sulfanyloxane?
4-(4-bromo-2-nitrophenyl)sulfanyloxane has a molecular weight of 318.19 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-nitrophenyl)sulfanyloxane is sourced from PubChem (CID 62991760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).