3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene

C18H17BrS2 — CID 89484063

IUPAC3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene
SMILESCC(C)(C)c1ccc(-c2sc(-c3cccs3)cc2Br)cc1
InChIInChI=1S/C18H17BrS2/c1-18(2,3)13-8-6-12(7-9-13)17-14(19)11-16(21-17)15-5-4-10-20-15/h4-11H,1-3H3
InChIKeySIHGFYWPAKGOSC-UHFFFAOYSA-N
MW377.37 g/mol
LogP7.20
Rot. Bonds2

About 3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene

3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene (PubChem CID 89484063) has the molecular formula C18H17BrS2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene.

Molecular Properties

Compound Name3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene
PubChem CID89484063
Molecular FormulaC18H17BrS2
Molecular Weight377.37 g/mol
Exact Mass376.00
IUPAC Name3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene
SMILESCC(C)(C)c1ccc(-c2sc(-c3cccs3)cc2Br)cc1
InChIInChI=1S/C18H17BrS2/c1-18(2,3)13-8-6-12(7-9-13)17-14(19)11-16(21-17)15-5-4-10-20-15/h4-11H,1-3H3
InChIKeySIHGFYWPAKGOSC-UHFFFAOYSA-N
XLogP7.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.37
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene?
The IUPAC name of 3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene (CID 89484063) is 3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene.
What is the SMILES notation for 3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene?
The canonical SMILES for 3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene is CC(C)(C)c1ccc(-c2sc(-c3cccs3)cc2Br)cc1.
What is the InChIKey of 3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene?
The InChIKey is SIHGFYWPAKGOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrS2/c1-18(2,3)13-8-6-12(7-9-13)17-14(19)11-16(21-17)15-5-4-10-20-15/h4-11H,1-3H3.
What are the key properties of 3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene?
3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene has a molecular weight of 377.37 g/mol, XLogP of 7.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-tert-butylphenyl)-5-thiophen-2-ylthiophene is sourced from PubChem (CID 89484063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).