3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid

C11H16O2S — CID 165454289

IUPAC3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid
SMILESCC(c1ccsc1C(=O)O)C(C)(C)C
InChIInChI=1S/C11H16O2S/c1-7(11(2,3)4)8-5-6-14-9(8)10(12)13/h5-7H,1-4H3,(H,12,13)
InChIKeyYAUAISKHRXDYNT-UHFFFAOYSA-N
MW212.31 g/mol
LogP3.60
Rot. Bonds2

About 3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid

3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid (PubChem CID 165454289) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is 3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid
PubChem CID165454289
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Name3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid
SMILESCC(c1ccsc1C(=O)O)C(C)(C)C
InChIInChI=1S/C11H16O2S/c1-7(11(2,3)4)8-5-6-14-9(8)10(12)13/h5-7H,1-4H3,(H,12,13)
InChIKeyYAUAISKHRXDYNT-UHFFFAOYSA-N
XLogP3.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid?
The IUPAC name of 3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid (CID 165454289) is 3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid is CC(c1ccsc1C(=O)O)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid?
The InChIKey is YAUAISKHRXDYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-7(11(2,3)4)8-5-6-14-9(8)10(12)13/h5-7H,1-4H3,(H,12,13).
What are the key properties of 3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid?
3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid has a molecular weight of 212.31 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutan-2-yl)thiophene-2-carboxylic acid is sourced from PubChem (CID 165454289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).