2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene

C10H4BrClN2O4S2 — CID 134104593

IUPAC2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene
SMILESO=[N+]([O-])c1c(Br)sc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C10H4BrClN2O4S2/c11-9-7(13(15)16)8(14(17)18)10(20-9)19-6-3-1-5(12)2-4-6/h1-4H
InChIKeyIWILHFVYOMTSRO-UHFFFAOYSA-N
MW395.64 g/mol
LogP5.13
Rot. Bonds4

About 2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene

2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene (PubChem CID 134104593) has the molecular formula C10H4BrClN2O4S2 and a molecular weight of 395.64 g/mol. Its IUPAC name is 2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene.

Molecular Properties

Compound Name2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene
PubChem CID134104593
Molecular FormulaC10H4BrClN2O4S2
Molecular Weight395.64 g/mol
Exact Mass393.85
IUPAC Name2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene
SMILESO=[N+]([O-])c1c(Br)sc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C10H4BrClN2O4S2/c11-9-7(13(15)16)8(14(17)18)10(20-9)19-6-3-1-5(12)2-4-6/h1-4H
InChIKeyIWILHFVYOMTSRO-UHFFFAOYSA-N
XLogP5.13
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.64
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene?
The IUPAC name of 2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene (CID 134104593) is 2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene.
What is the SMILES notation for 2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene?
The canonical SMILES for 2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene is O=[N+]([O-])c1c(Br)sc(Sc2ccc(Cl)cc2)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene?
The InChIKey is IWILHFVYOMTSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4BrClN2O4S2/c11-9-7(13(15)16)8(14(17)18)10(20-9)19-6-3-1-5(12)2-4-6/h1-4H.
What are the key properties of 2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene?
2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene has a molecular weight of 395.64 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(4-chlorophenyl)sulfanyl-3,4-dinitrothiophene is sourced from PubChem (CID 134104593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).