2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene

C13H10BrNO3S — CID 91878897

IUPAC2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])c(Br)c2)cc1
InChIInChI=1S/C13H10BrNO3S/c1-18-9-2-4-10(5-3-9)19-11-6-7-13(15(16)17)12(14)8-11/h2-8H,1H3
InChIKeyABVQOEYEPBUIPO-UHFFFAOYSA-N
MW340.20 g/mol
LogP4.52
Rot. Bonds4

About 2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene

2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene (PubChem CID 91878897) has the molecular formula C13H10BrNO3S and a molecular weight of 340.20 g/mol. Its IUPAC name is 2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene.

Molecular Properties

Compound Name2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene
PubChem CID91878897
Molecular FormulaC13H10BrNO3S
Molecular Weight340.20 g/mol
Exact Mass338.96
IUPAC Name2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene
SMILESCOc1ccc(Sc2ccc([N+](=O)[O-])c(Br)c2)cc1
InChIInChI=1S/C13H10BrNO3S/c1-18-9-2-4-10(5-3-9)19-11-6-7-13(15(16)17)12(14)8-11/h2-8H,1H3
InChIKeyABVQOEYEPBUIPO-UHFFFAOYSA-N
XLogP4.52
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 54.52
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-(4-methoxyphenyl)sulfanyl-2-nitrophenol
CID 91879724
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
4-(3-methoxy-4-nitrophenyl)sulfanylphenol
CID 63675664
1-(4-methoxyphenyl)sulfanyl-4-methylsulfonyl-2-nitrobenzene
CID 9172407
4-ethyl-1-(4-methoxyphenyl)sulfanyl-2-nitrobenzene
CID 91879140
2-bromo-4-(2,2-difluoroethoxy)-1-nitrobenzene
CID 155920723
4-(4-methoxyphenyl)sulfanyl-7-nitro-2,1,3-benzothiadiazole
CID 155694575
5-(3-methoxyphenyl)sulfanyl-2-nitrobenzonitrile
CID 86220177
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
2-(4-methoxyphenyl)sulfanyl-3-nitropyridine
CID 10563412
2-methoxy-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878907

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene?
The IUPAC name of 2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene (CID 91878897) is 2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene.
What is the SMILES notation for 2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene?
The canonical SMILES for 2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene is COc1ccc(Sc2ccc([N+](=O)[O-])c(Br)c2)cc1.
What is the InChIKey of 2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene?
The InChIKey is ABVQOEYEPBUIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3S/c1-18-9-2-4-10(5-3-9)19-11-6-7-13(15(16)17)12(14)8-11/h2-8H,1H3.
What are the key properties of 2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene?
2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene has a molecular weight of 340.20 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(4-methoxyphenyl)sulfanyl-1-nitrobenzene is sourced from PubChem (CID 91878897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).