2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene

C18H16Br2OS — CID 22314207

IUPAC2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene
SMILESBrCCCCOc1sc2ccccc2c1-c1ccc(Br)cc1
InChIInChI=1S/C18H16Br2OS/c19-11-3-4-12-21-18-17(13-7-9-14(20)10-8-13)15-5-1-2-6-16(15)22-18/h1-2,5-10H,3-4,11-12H2
InChIKeySCMRUNIYWFVGKK-UHFFFAOYSA-N
MW440.20 g/mol
LogP6.88
Rot. Bonds6

About 2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene

2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene (PubChem CID 22314207) has the molecular formula C18H16Br2OS and a molecular weight of 440.20 g/mol. Its IUPAC name is 2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene.

Molecular Properties

Compound Name2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene
PubChem CID22314207
Molecular FormulaC18H16Br2OS
Molecular Weight440.20 g/mol
Exact Mass437.93
IUPAC Name2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene
SMILESBrCCCCOc1sc2ccccc2c1-c1ccc(Br)cc1
InChIInChI=1S/C18H16Br2OS/c19-11-3-4-12-21-18-17(13-7-9-14(20)10-8-13)15-5-1-2-6-16(15)22-18/h1-2,5-10H,3-4,11-12H2
InChIKeySCMRUNIYWFVGKK-UHFFFAOYSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.20
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene 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-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene?
The IUPAC name of 2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene (CID 22314207) is 2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene.
What is the SMILES notation for 2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene?
The canonical SMILES for 2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene is BrCCCCOc1sc2ccccc2c1-c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene?
The InChIKey is SCMRUNIYWFVGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br2OS/c19-11-3-4-12-21-18-17(13-7-9-14(20)10-8-13)15-5-1-2-6-16(15)22-18/h1-2,5-10H,3-4,11-12H2.
What are the key properties of 2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene?
2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene has a molecular weight of 440.20 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutoxy)-3-(4-bromophenyl)-1-benzothiophene is sourced from PubChem (CID 22314207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).