tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid

C14H21BrO4S — CID 161184560

IUPACtert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C(C)(C)Br.Cc1ccc(C(=O)O)s1
InChIInChI=1S/C8H15BrO2.C6H6O2S/c1-7(2,3)11-6(10)8(4,5)9;1-4-2-3-5(9-4)6(7)8/h1-5H3;2-3H,1H3,(H,7,8)
InChIKeyUSXJLJNXZHCBHQ-UHFFFAOYSA-N
MW365.29 g/mol
LogP4.26
Rot. Bonds2

About tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid

tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid (PubChem CID 161184560) has the molecular formula C14H21BrO4S and a molecular weight of 365.29 g/mol. Its IUPAC name is tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid
PubChem CID161184560
Molecular FormulaC14H21BrO4S
Molecular Weight365.29 g/mol
Exact Mass364.03
IUPAC Nametert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C(C)(C)Br.Cc1ccc(C(=O)O)s1
InChIInChI=1S/C8H15BrO2.C6H6O2S/c1-7(2,3)11-6(10)8(4,5)9;1-4-2-3-5(9-4)6(7)8/h1-5H3;2-3H,1H3,(H,7,8)
InChIKeyUSXJLJNXZHCBHQ-UHFFFAOYSA-N
XLogP4.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.29
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid?
The IUPAC name of tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid (CID 161184560) is tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid?
The canonical SMILES for tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid is CC(C)(C)OC(=O)C(C)(C)Br.Cc1ccc(C(=O)O)s1.
What is the InChIKey of tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid?
The InChIKey is USXJLJNXZHCBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO2.C6H6O2S/c1-7(2,3)11-6(10)8(4,5)9;1-4-2-3-5(9-4)6(7)8/h1-5H3;2-3H,1H3,(H,7,8).
What are the key properties of tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid?
tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid has a molecular weight of 365.29 g/mol, XLogP of 4.26, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-2-methylpropanoate;5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 161184560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).