2-(2-bromophenyl)sulfanyl-5-nitroaniline

C12H9BrN2O2S — CID 62508141

IUPAC2-(2-bromophenyl)sulfanyl-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1Sc1ccccc1Br
InChIInChI=1S/C12H9BrN2O2S/c13-9-3-1-2-4-11(9)18-12-6-5-8(15(16)17)7-10(12)14/h1-7H,14H2
InChIKeyJVYKQMIUFMMSDN-UHFFFAOYSA-N
MW325.19 g/mol
LogP4.09
Rot. Bonds3

About 2-(2-bromophenyl)sulfanyl-5-nitroaniline

2-(2-bromophenyl)sulfanyl-5-nitroaniline (PubChem CID 62508141) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-5-nitroaniline.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-5-nitroaniline
PubChem CID62508141
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-(2-bromophenyl)sulfanyl-5-nitroaniline
SMILESNc1cc([N+](=O)[O-])ccc1Sc1ccccc1Br
InChIInChI=1S/C12H9BrN2O2S/c13-9-3-1-2-4-11(9)18-12-6-5-8(15(16)17)7-10(12)14/h1-7H,14H2
InChIKeyJVYKQMIUFMMSDN-UHFFFAOYSA-N
XLogP4.09
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-bromophenyl)sulfanyl-5-nitroaniline 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

2-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 55080116
2-(3-methoxyphenyl)sulfanyl-5-nitroaniline
CID 62506493
(2-amino-4-nitrophenyl)-pyridin-2-ylmethanone
CID 118836157
2-butylsulfanyl-5-nitroaniline
CID 62508477
2-(2-bromophenyl)sulfanyl-4-chloroaniline
CID 115469523
1-[4-(2-bromophenyl)sulfanyl-3-nitrophenyl]ethanol
CID 63813423
4-amino-3-(2-bromophenyl)sulfanylbenzonitrile
CID 113444406
2-(4-bromophenyl)sulfanyl-4-nitroaniline
CID 71505418
3-(2-bromo-4-nitrophenyl)sulfanylphenol
CID 104590962
5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43305920
2-bromo-1-(4-methoxyphenyl)sulfanyl-4-nitrobenzene
CID 91878905
3-(2-amino-4-nitrophenyl)sulfanyl-2-methylpropan-1-ol
CID 66105283

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-5-nitroaniline?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-5-nitroaniline (CID 62508141) is 2-(2-bromophenyl)sulfanyl-5-nitroaniline.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-5-nitroaniline?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-5-nitroaniline is Nc1cc([N+](=O)[O-])ccc1Sc1ccccc1Br.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-5-nitroaniline?
The InChIKey is JVYKQMIUFMMSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c13-9-3-1-2-4-11(9)18-12-6-5-8(15(16)17)7-10(12)14/h1-7H,14H2.
What are the key properties of 2-(2-bromophenyl)sulfanyl-5-nitroaniline?
2-(2-bromophenyl)sulfanyl-5-nitroaniline has a molecular weight of 325.19 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-5-nitroaniline is sourced from PubChem (CID 62508141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).