2-bromo-5-tert-butyl-3-methylthiophene

C9H13BrS — CID 146378134

IUPAC2-bromo-5-tert-butyl-3-methylthiophene
SMILESCc1cc(C(C)(C)C)sc1Br
InChIInChI=1S/C9H13BrS/c1-6-5-7(9(2,3)4)11-8(6)10/h5H,1-4H3
InChIKeyOKMCCEIJVBFLFY-UHFFFAOYSA-N
MW233.17 g/mol
LogP4.12
Rot. Bonds

About 2-bromo-5-tert-butyl-3-methylthiophene

2-bromo-5-tert-butyl-3-methylthiophene (PubChem CID 146378134) has the molecular formula C9H13BrS and a molecular weight of 233.17 g/mol. Its IUPAC name is 2-bromo-5-tert-butyl-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-tert-butyl-3-methylthiophene
PubChem CID146378134
Molecular FormulaC9H13BrS
Molecular Weight233.17 g/mol
Exact Mass231.99
IUPAC Name2-bromo-5-tert-butyl-3-methylthiophene
SMILESCc1cc(C(C)(C)C)sc1Br
InChIInChI=1S/C9H13BrS/c1-6-5-7(9(2,3)4)11-8(6)10/h5H,1-4H3
InChIKeyOKMCCEIJVBFLFY-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.17
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-tert-butyl-3-methylthiophene?
The IUPAC name of 2-bromo-5-tert-butyl-3-methylthiophene (CID 146378134) is 2-bromo-5-tert-butyl-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-tert-butyl-3-methylthiophene?
The canonical SMILES for 2-bromo-5-tert-butyl-3-methylthiophene is Cc1cc(C(C)(C)C)sc1Br.
What is the InChIKey of 2-bromo-5-tert-butyl-3-methylthiophene?
The InChIKey is OKMCCEIJVBFLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrS/c1-6-5-7(9(2,3)4)11-8(6)10/h5H,1-4H3.
What are the key properties of 2-bromo-5-tert-butyl-3-methylthiophene?
2-bromo-5-tert-butyl-3-methylthiophene has a molecular weight of 233.17 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-tert-butyl-3-methylthiophene is sourced from PubChem (CID 146378134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).