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

C9H13BrS — CID 13400802

IUPAC3-bromo-5-tert-butyl-2-methylthiophene
SMILESCc1sc(C(C)(C)C)cc1Br
InChIInChI=1S/C9H13BrS/c1-6-7(10)5-8(11-6)9(2,3)4/h5H,1-4H3
InChIKeyLDKHHEHPRRQODD-UHFFFAOYSA-N
MW233.17 g/mol
LogP4.12
Rot. Bonds

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

3-bromo-5-tert-butyl-2-methylthiophene (PubChem CID 13400802) has the molecular formula C9H13BrS and a molecular weight of 233.17 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-2-methylthiophene
PubChem CID13400802
Molecular FormulaC9H13BrS
Molecular Weight233.17 g/mol
Exact Mass231.99
IUPAC Name3-bromo-5-tert-butyl-2-methylthiophene
SMILESCc1sc(C(C)(C)C)cc1Br
InChIInChI=1S/C9H13BrS/c1-6-7(10)5-8(11-6)9(2,3)4/h5H,1-4H3
InChIKeyLDKHHEHPRRQODD-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 3-bromo-5-tert-butyl-2-methylthiophene?
The IUPAC name of 3-bromo-5-tert-butyl-2-methylthiophene (CID 13400802) is 3-bromo-5-tert-butyl-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-tert-butyl-2-methylthiophene?
The canonical SMILES for 3-bromo-5-tert-butyl-2-methylthiophene is Cc1sc(C(C)(C)C)cc1Br.
What is the InChIKey of 3-bromo-5-tert-butyl-2-methylthiophene?
The InChIKey is LDKHHEHPRRQODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrS/c1-6-7(10)5-8(11-6)9(2,3)4/h5H,1-4H3.
What are the key properties of 3-bromo-5-tert-butyl-2-methylthiophene?
3-bromo-5-tert-butyl-2-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 3-bromo-5-tert-butyl-2-methylthiophene is sourced from PubChem (CID 13400802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).