5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene

C12H8BrCl2NO2S2 — CID 68761099

IUPAC5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene
SMILESO=[N+]([O-])c1cc(CCBr)sc1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H8BrCl2NO2S2/c13-4-3-8-6-10(16(17)18)12(19-8)20-11-2-1-7(14)5-9(11)15/h1-2,5-6H,3-4H2
InChIKeyRCSSSXUFCYFSHQ-UHFFFAOYSA-N
MW413.15 g/mol
LogP6.05
Rot. Bonds5

About 5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene

5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene (PubChem CID 68761099) has the molecular formula C12H8BrCl2NO2S2 and a molecular weight of 413.15 g/mol. Its IUPAC name is 5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene.

Molecular Properties

Compound Name5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene
PubChem CID68761099
Molecular FormulaC12H8BrCl2NO2S2
Molecular Weight413.15 g/mol
Exact Mass410.86
IUPAC Name5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene
SMILESO=[N+]([O-])c1cc(CCBr)sc1Sc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H8BrCl2NO2S2/c13-4-3-8-6-10(16(17)18)12(19-8)20-11-2-1-7(14)5-9(11)15/h1-2,5-6H,3-4H2
InChIKeyRCSSSXUFCYFSHQ-UHFFFAOYSA-N
XLogP6.05
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene?
The IUPAC name of 5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene (CID 68761099) is 5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene.
What is the SMILES notation for 5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene?
The canonical SMILES for 5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene is O=[N+]([O-])c1cc(CCBr)sc1Sc1ccc(Cl)cc1Cl.
What is the InChIKey of 5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene?
The InChIKey is RCSSSXUFCYFSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl2NO2S2/c13-4-3-8-6-10(16(17)18)12(19-8)20-11-2-1-7(14)5-9(11)15/h1-2,5-6H,3-4H2.
What are the key properties of 5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene?
5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene has a molecular weight of 413.15 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-2-(2,4-dichlorophenyl)sulfanyl-3-nitrothiophene is sourced from PubChem (CID 68761099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).