3-bromo-4-tert-butylthiophene

C8H11BrS — CID 71286377

IUPAC3-bromo-4-tert-butylthiophene
SMILESCC(C)(C)c1cscc1Br
InChIInChI=1S/C8H11BrS/c1-8(2,3)6-4-10-5-7(6)9/h4-5H,1-3H3
InChIKeyDUMMAYAXNGCQBE-UHFFFAOYSA-N
MW219.15 g/mol
LogP3.81
Rot. Bonds

About 3-bromo-4-tert-butylthiophene

3-bromo-4-tert-butylthiophene (PubChem CID 71286377) has the molecular formula C8H11BrS and a molecular weight of 219.15 g/mol. Its IUPAC name is 3-bromo-4-tert-butylthiophene.

Molecular Properties

Compound Name3-bromo-4-tert-butylthiophene
PubChem CID71286377
Molecular FormulaC8H11BrS
Molecular Weight219.15 g/mol
Exact Mass217.98
IUPAC Name3-bromo-4-tert-butylthiophene
SMILESCC(C)(C)c1cscc1Br
InChIInChI=1S/C8H11BrS/c1-8(2,3)6-4-10-5-7(6)9/h4-5H,1-3H3
InChIKeyDUMMAYAXNGCQBE-UHFFFAOYSA-N
XLogP3.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.15
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-tert-butylthiophene?
The IUPAC name of 3-bromo-4-tert-butylthiophene (CID 71286377) is 3-bromo-4-tert-butylthiophene.
What is the SMILES notation for 3-bromo-4-tert-butylthiophene?
The canonical SMILES for 3-bromo-4-tert-butylthiophene is CC(C)(C)c1cscc1Br.
What is the InChIKey of 3-bromo-4-tert-butylthiophene?
The InChIKey is DUMMAYAXNGCQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrS/c1-8(2,3)6-4-10-5-7(6)9/h4-5H,1-3H3.
What are the key properties of 3-bromo-4-tert-butylthiophene?
3-bromo-4-tert-butylthiophene has a molecular weight of 219.15 g/mol, XLogP of 3.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-tert-butylthiophene is sourced from PubChem (CID 71286377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).