2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid

C12H18O2S — CID 83617237

IUPAC2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid
SMILESCC(C)c1cc(CC(=O)O)c(C(C)C)s1
InChIInChI=1S/C12H18O2S/c1-7(2)10-5-9(6-11(13)14)12(15-10)8(3)4/h5,7-8H,6H2,1-4H3,(H,13,14)
InChIKeyYOLGHUHVFWXNEV-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.62
Rot. Bonds4

About 2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid

2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid (PubChem CID 83617237) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid
PubChem CID83617237
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid
SMILESCC(C)c1cc(CC(=O)O)c(C(C)C)s1
InChIInChI=1S/C12H18O2S/c1-7(2)10-5-9(6-11(13)14)12(15-10)8(3)4/h5,7-8H,6H2,1-4H3,(H,13,14)
InChIKeyYOLGHUHVFWXNEV-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid?
The IUPAC name of 2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid (CID 83617237) is 2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid.
What is the SMILES notation for 2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid?
The canonical SMILES for 2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid is CC(C)c1cc(CC(=O)O)c(C(C)C)s1.
What is the InChIKey of 2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid?
The InChIKey is YOLGHUHVFWXNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-7(2)10-5-9(6-11(13)14)12(15-10)8(3)4/h5,7-8H,6H2,1-4H3,(H,13,14).
What are the key properties of 2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid?
2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid has a molecular weight of 226.34 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-di(propan-2-yl)thiophen-3-yl]acetic acid is sourced from PubChem (CID 83617237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).