4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene

C9H10BrNO3S — CID 103907582

IUPAC4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
SMILESCSCCOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO3S/c1-15-5-4-14-9-3-2-7(10)6-8(9)11(12)13/h2-3,6H,4-5H2,1H3
InChIKeyVLUKQLUZYZYESS-UHFFFAOYSA-N
MW292.15 g/mol
LogP3.10
Rot. Bonds5

About 4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene

4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene (PubChem CID 103907582) has the molecular formula C9H10BrNO3S and a molecular weight of 292.15 g/mol. Its IUPAC name is 4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
PubChem CID103907582
Molecular FormulaC9H10BrNO3S
Molecular Weight292.15 g/mol
Exact Mass290.96
IUPAC Name4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
SMILESCSCCOc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C9H10BrNO3S/c1-15-5-4-14-9-3-2-7(10)6-8(9)11(12)13/h2-3,6H,4-5H2,1H3
InChIKeyVLUKQLUZYZYESS-UHFFFAOYSA-N
XLogP3.10
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-2-nitro-1-propoxybenzene
CID 61373992
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
4-bromo-1-but-3-enoxy-2-nitrobenzene
CID 61374931
2-(4-bromo-2-nitrophenoxy)-N,N-diethylethanamine
CID 61373429
1-(4-bromo-2-nitrophenoxy)-2-methylpropan-2-amine
CID 64538603
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
4-(3-methylsulfanylpropoxy)-3-nitrobenzenesulfonamide
CID 67227511
5-(4-bromo-2-nitrophenoxy)pentane-1-sulfonyl chloride
CID 65431695
2-methyl-1-(2-methylsulfanylethoxy)-4-nitrobenzene
CID 103907603
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene?
The IUPAC name of 4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene (CID 103907582) is 4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene is CSCCOc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene?
The InChIKey is VLUKQLUZYZYESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO3S/c1-15-5-4-14-9-3-2-7(10)6-8(9)11(12)13/h2-3,6H,4-5H2,1H3.
What are the key properties of 4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene?
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene has a molecular weight of 292.15 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene is sourced from PubChem (CID 103907582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).