5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid

C12H15BrO3S — CID 79997573

IUPAC5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(C(=O)CC(C)(C)CC(=O)O)sc1Br
InChIInChI=1S/C12H15BrO3S/c1-7-4-9(17-11(7)13)8(14)5-12(2,3)6-10(15)16/h4H,5-6H2,1-3H3,(H,15,16)
InChIKeyAXGROJAIQZYARW-UHFFFAOYSA-N
MW319.22 g/mol
LogP3.89
Rot. Bonds5

About 5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid

5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 79997573) has the molecular formula C12H15BrO3S and a molecular weight of 319.22 g/mol. Its IUPAC name is 5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
PubChem CID79997573
Molecular FormulaC12H15BrO3S
Molecular Weight319.22 g/mol
Exact Mass317.99
IUPAC Name5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
SMILESCc1cc(C(=O)CC(C)(C)CC(=O)O)sc1Br
InChIInChI=1S/C12H15BrO3S/c1-7-4-9(17-11(7)13)8(14)5-12(2,3)6-10(15)16/h4H,5-6H2,1-3H3,(H,15,16)
InChIKeyAXGROJAIQZYARW-UHFFFAOYSA-N
XLogP3.89
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4,5-dibromothiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 80532588
4-(5-bromo-4-methylthiophen-2-yl)-2,2-dimethyl-4-oxobutanoic acid
CID 79996886
2-[2-(5-bromo-4-methylthiophen-2-yl)-2-oxoethoxy]acetic acid
CID 79997142
2-amino-1-(5-bromo-4-methylthiophen-2-yl)ethanone
CID 79997206
1-(5-bromo-4-methylthiophen-2-yl)-2-ethoxyethanone
CID 115782885
1-(5-bromo-4-methylthiophen-2-yl)octan-1-one
CID 79997565
5-bromo-N-(3-chloro-2,2-dimethylpropyl)-4-methylthiophene-2-carboxamide
CID 115364639
3-[(5-bromo-4-methylthiophene-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 115427108
1-(5-bromo-4-methylthiophen-2-yl)-2,2,2-trifluoroethanone
CID 81428929
1-(5-bromo-4-methylthiophen-2-yl)-2-(2-bromophenyl)ethanone
CID 114962510
5-bromo-N-(1-hydroxy-3-methylpentan-3-yl)-4-methylthiophene-2-carboxamide
CID 113356537
5-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-4-methylthiophene-2-carboxamide
CID 103825053

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid (CID 79997573) is 5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid is Cc1cc(C(=O)CC(C)(C)CC(=O)O)sc1Br.
What is the InChIKey of 5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is AXGROJAIQZYARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3S/c1-7-4-9(17-11(7)13)8(14)5-12(2,3)6-10(15)16/h4H,5-6H2,1-3H3,(H,15,16).
What are the key properties of 5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid?
5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 319.22 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-methylthiophen-2-yl)-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 79997573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).