3-(3-bromophenyl)sulfanyl-5-nitroaniline

C12H9BrN2O2S — CID 80889044

IUPAC3-(3-bromophenyl)sulfanyl-5-nitroaniline
SMILESNc1cc(Sc2cccc(Br)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN2O2S/c13-8-2-1-3-11(4-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2
InChIKeyLYLOTPIUSLWYNE-UHFFFAOYSA-N
MW325.19 g/mol
LogP4.09
Rot. Bonds3

About 3-(3-bromophenyl)sulfanyl-5-nitroaniline

3-(3-bromophenyl)sulfanyl-5-nitroaniline (PubChem CID 80889044) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 3-(3-bromophenyl)sulfanyl-5-nitroaniline.

Molecular Properties

Compound Name3-(3-bromophenyl)sulfanyl-5-nitroaniline
PubChem CID80889044
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name3-(3-bromophenyl)sulfanyl-5-nitroaniline
SMILESNc1cc(Sc2cccc(Br)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9BrN2O2S/c13-8-2-1-3-11(4-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2
InChIKeyLYLOTPIUSLWYNE-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 3-(3-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

3-(4-bromophenyl)sulfanyl-5-nitroaniline
CID 80893175
3-(3-chlorophenyl)sulfanyl-5-nitroaniline
CID 80891991
3-bromo-5-nitroaniline;hydrochloride
CID 112756585
6-(3-bromophenyl)sulfanyl-5-nitropyrimidin-4-amine
CID 80889307
5-(3-bromophenyl)sulfanyl-2-nitrobenzonitrile
CID 115501636
1-bromo-3-nitrobenzene;zinc
CID 159421870
3-[(4,6-dimethyl-2-pyridinyl)sulfanyl]-5-nitroaniline
CID 102926909
aniline;1-bromo-3,5-dinitrobenzene
CID 175293083
1-(3-bromophenyl)sulfanyl-3,5-dichlorobenzene
CID 163695952
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5-nitroaniline
CID 80883786
3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80894459
4-(3-bromophenyl)sulfanyl-3-nitrobenzaldehyde
CID 63801892

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)sulfanyl-5-nitroaniline?
The IUPAC name of 3-(3-bromophenyl)sulfanyl-5-nitroaniline (CID 80889044) is 3-(3-bromophenyl)sulfanyl-5-nitroaniline.
What is the SMILES notation for 3-(3-bromophenyl)sulfanyl-5-nitroaniline?
The canonical SMILES for 3-(3-bromophenyl)sulfanyl-5-nitroaniline is Nc1cc(Sc2cccc(Br)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-bromophenyl)sulfanyl-5-nitroaniline?
The InChIKey is LYLOTPIUSLWYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c13-8-2-1-3-11(4-8)18-12-6-9(14)5-10(7-12)15(16)17/h1-7H,14H2.
What are the key properties of 3-(3-bromophenyl)sulfanyl-5-nitroaniline?
3-(3-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 3-(3-bromophenyl)sulfanyl-5-nitroaniline is sourced from PubChem (CID 80889044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).