2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline

C10H6BrN3O4S2 — CID 134104597

IUPAC2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline
SMILESNc1ccccc1Sc1sc(Br)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C10H6BrN3O4S2/c11-9-7(13(15)16)8(14(17)18)10(20-9)19-6-4-2-1-3-5(6)12/h1-4H,12H2
InChIKeyZSIUWKJIDUNOQV-UHFFFAOYSA-N
MW376.21 g/mol
LogP4.06
Rot. Bonds4

About 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline

2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline (PubChem CID 134104597) has the molecular formula C10H6BrN3O4S2 and a molecular weight of 376.21 g/mol. Its IUPAC name is 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline.

Molecular Properties

Compound Name2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline
PubChem CID134104597
Molecular FormulaC10H6BrN3O4S2
Molecular Weight376.21 g/mol
Exact Mass374.90
IUPAC Name2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline
SMILESNc1ccccc1Sc1sc(Br)c([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C10H6BrN3O4S2/c11-9-7(13(15)16)8(14(17)18)10(20-9)19-6-4-2-1-3-5(6)12/h1-4H,12H2
InChIKeyZSIUWKJIDUNOQV-UHFFFAOYSA-N
XLogP4.06
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline 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-dinitro-2,5-bis(phenylsulfanyl)thiophene
CID 2741246
3-(2-fluorophenyl)sulfanyl-2-nitroaniline
CID 80884267
2-(2-bromophenyl)sulfanyl-5-nitroaniline
CID 62508141
2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885581
3-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
CID 80895166
2-nitro-3-(2-phenylethynyl)aniline
CID 67280396
1,2-bis(nitrosulfanyl)benzene
CID 54329306
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitroaniline
CID 80895249
2-nitroaniline;dihydrochloride
CID 69408891
2-nitroaniline;sulfane
CID 175331446
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
4-bromo-2-nitrobenzene-1,3-diamine
CID 75365891

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline?
The IUPAC name of 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline (CID 134104597) is 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline.
What is the SMILES notation for 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline?
The canonical SMILES for 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline is Nc1ccccc1Sc1sc(Br)c([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline?
The InChIKey is ZSIUWKJIDUNOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrN3O4S2/c11-9-7(13(15)16)8(14(17)18)10(20-9)19-6-4-2-1-3-5(6)12/h1-4H,12H2.
What are the key properties of 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline?
2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline has a molecular weight of 376.21 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-3,4-dinitrothiophen-2-yl)sulfanylaniline is sourced from PubChem (CID 134104597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).