2-methyl-2-(5-methylthiophen-3-yl)butanoic acid

C10H14O2S — CID 82398176

IUPAC2-methyl-2-(5-methylthiophen-3-yl)butanoic acid
SMILESCCC(C)(C(=O)O)c1csc(C)c1
InChIInChI=1S/C10H14O2S/c1-4-10(3,9(11)12)8-5-7(2)13-6-8/h5-6H,4H2,1-3H3,(H,11,12)
InChIKeyXAPHNVPYOAAFEH-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.81
Rot. Bonds3

About 2-methyl-2-(5-methylthiophen-3-yl)butanoic acid

2-methyl-2-(5-methylthiophen-3-yl)butanoic acid (PubChem CID 82398176) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 2-methyl-2-(5-methylthiophen-3-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(5-methylthiophen-3-yl)butanoic acid
PubChem CID82398176
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name2-methyl-2-(5-methylthiophen-3-yl)butanoic acid
SMILESCCC(C)(C(=O)O)c1csc(C)c1
InChIInChI=1S/C10H14O2S/c1-4-10(3,9(11)12)8-5-7(2)13-6-8/h5-6H,4H2,1-3H3,(H,11,12)
InChIKeyXAPHNVPYOAAFEH-UHFFFAOYSA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(5-methylthiophen-3-yl)butanoic acid?
The IUPAC name of 2-methyl-2-(5-methylthiophen-3-yl)butanoic acid (CID 82398176) is 2-methyl-2-(5-methylthiophen-3-yl)butanoic acid.
What is the SMILES notation for 2-methyl-2-(5-methylthiophen-3-yl)butanoic acid?
The canonical SMILES for 2-methyl-2-(5-methylthiophen-3-yl)butanoic acid is CCC(C)(C(=O)O)c1csc(C)c1.
What is the InChIKey of 2-methyl-2-(5-methylthiophen-3-yl)butanoic acid?
The InChIKey is XAPHNVPYOAAFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-4-10(3,9(11)12)8-5-7(2)13-6-8/h5-6H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-methyl-2-(5-methylthiophen-3-yl)butanoic acid?
2-methyl-2-(5-methylthiophen-3-yl)butanoic acid has a molecular weight of 198.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(5-methylthiophen-3-yl)butanoic acid is sourced from PubChem (CID 82398176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).