4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene

C13H11Br2ClS — CID 79434241

IUPAC4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene
SMILESClCC(Cc1cc(Br)cs1)c1ccc(Br)cc1
InChIInChI=1S/C13H11Br2ClS/c14-11-3-1-9(2-4-11)10(7-16)5-13-6-12(15)8-17-13/h1-4,6,8,10H,5,7H2
InChIKeySKUSHVWCGAGOME-UHFFFAOYSA-N
MW394.56 g/mol
LogP5.84
Rot. Bonds4

About 4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene

4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene (PubChem CID 79434241) has the molecular formula C13H11Br2ClS and a molecular weight of 394.56 g/mol. Its IUPAC name is 4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene.

Molecular Properties

Compound Name4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene
PubChem CID79434241
Molecular FormulaC13H11Br2ClS
Molecular Weight394.56 g/mol
Exact Mass391.86
IUPAC Name4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene
SMILESClCC(Cc1cc(Br)cs1)c1ccc(Br)cc1
InChIInChI=1S/C13H11Br2ClS/c14-11-3-1-9(2-4-11)10(7-16)5-13-6-12(15)8-17-13/h1-4,6,8,10H,5,7H2
InChIKeySKUSHVWCGAGOME-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.56
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene?
The IUPAC name of 4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene (CID 79434241) is 4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene.
What is the SMILES notation for 4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene?
The canonical SMILES for 4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene is ClCC(Cc1cc(Br)cs1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene?
The InChIKey is SKUSHVWCGAGOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClS/c14-11-3-1-9(2-4-11)10(7-16)5-13-6-12(15)8-17-13/h1-4,6,8,10H,5,7H2.
What are the key properties of 4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene?
4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene has a molecular weight of 394.56 g/mol, XLogP of 5.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(4-bromophenyl)-3-chloropropyl]thiophene is sourced from PubChem (CID 79434241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).