4-(3-bromo-4-nitrophenyl)thiomorpholine

C10H11BrN2O2S — CID 176909155

IUPAC4-(3-bromo-4-nitrophenyl)thiomorpholine
SMILESO=[N+]([O-])c1ccc(N2CCSCC2)cc1Br
InChIInChI=1S/C10H11BrN2O2S/c11-9-7-8(1-2-10(9)13(14)15)12-3-5-16-6-4-12/h1-2,7H,3-6H2
InChIKeyOIRQDUBELPIQMI-UHFFFAOYSA-N
MW303.18 g/mol
LogP2.91
Rot. Bonds2

About 4-(3-bromo-4-nitrophenyl)thiomorpholine

4-(3-bromo-4-nitrophenyl)thiomorpholine (PubChem CID 176909155) has the molecular formula C10H11BrN2O2S and a molecular weight of 303.18 g/mol. Its IUPAC name is 4-(3-bromo-4-nitrophenyl)thiomorpholine.

Molecular Properties

Compound Name4-(3-bromo-4-nitrophenyl)thiomorpholine
PubChem CID176909155
Molecular FormulaC10H11BrN2O2S
Molecular Weight303.18 g/mol
Exact Mass301.97
IUPAC Name4-(3-bromo-4-nitrophenyl)thiomorpholine
SMILESO=[N+]([O-])c1ccc(N2CCSCC2)cc1Br
InChIInChI=1S/C10H11BrN2O2S/c11-9-7-8(1-2-10(9)13(14)15)12-3-5-16-6-4-12/h1-2,7H,3-6H2
InChIKeyOIRQDUBELPIQMI-UHFFFAOYSA-N
XLogP2.91
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.18
LogP ≤ 52.91
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-(3-methyl-4-nitrophenyl)thiomorpholine
CID 11514222
2-nitro-5-thiomorpholin-4-ylbenzamide
CID 150818863
1-(2-nitro-4-thiomorpholin-4-ylphenyl)ethanone
CID 113423350
4-(2,4-dinitro-5-thiomorpholin-4-ylphenyl)thiomorpholine
CID 3114929
1-(3-bromo-4-nitrophenyl)-4-methylpiperazin-2-one
CID 155269752
1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile
CID 107276033
2-methyl-N-(2-methyl-4-thiomorpholin-4-ylphenyl)-6-nitrobenzenesulfonamide
CID 49370784
3-nitro-4-thiomorpholin-4-ylaniline
CID 163212223
4-(4-chloro-2-nitrophenyl)thiomorpholine
CID 2798454
4-(4-fluoro-2-nitrophenyl)thiomorpholine
CID 52679103

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-nitrophenyl)thiomorpholine?
The IUPAC name of 4-(3-bromo-4-nitrophenyl)thiomorpholine (CID 176909155) is 4-(3-bromo-4-nitrophenyl)thiomorpholine.
What is the SMILES notation for 4-(3-bromo-4-nitrophenyl)thiomorpholine?
The canonical SMILES for 4-(3-bromo-4-nitrophenyl)thiomorpholine is O=[N+]([O-])c1ccc(N2CCSCC2)cc1Br.
What is the InChIKey of 4-(3-bromo-4-nitrophenyl)thiomorpholine?
The InChIKey is OIRQDUBELPIQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O2S/c11-9-7-8(1-2-10(9)13(14)15)12-3-5-16-6-4-12/h1-2,7H,3-6H2.
What are the key properties of 4-(3-bromo-4-nitrophenyl)thiomorpholine?
4-(3-bromo-4-nitrophenyl)thiomorpholine has a molecular weight of 303.18 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-nitrophenyl)thiomorpholine is sourced from PubChem (CID 176909155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).