3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid

C11H14O4S — CID 117169398

IUPAC3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESCc1ccc(C2OCC(CCC(=O)O)O2)s1
InChIInChI=1S/C11H14O4S/c1-7-2-4-9(16-7)11-14-6-8(15-11)3-5-10(12)13/h2,4,8,11H,3,5-6H2,1H3,(H,12,13)
InChIKeySMIZLCSGSNQZKF-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.34
Rot. Bonds4

About 3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid

3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117169398) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117169398
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESCc1ccc(C2OCC(CCC(=O)O)O2)s1
InChIInChI=1S/C11H14O4S/c1-7-2-4-9(16-7)11-14-6-8(15-11)3-5-10(12)13/h2,4,8,11H,3,5-6H2,1H3,(H,12,13)
InChIKeySMIZLCSGSNQZKF-UHFFFAOYSA-N
XLogP2.34
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid (CID 117169398) is 3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid is Cc1ccc(C2OCC(CCC(=O)O)O2)s1.
What is the InChIKey of 3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is SMIZLCSGSNQZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-7-2-4-9(16-7)11-14-6-8(15-11)3-5-10(12)13/h2,4,8,11H,3,5-6H2,1H3,(H,12,13).
What are the key properties of 3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid?
3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 242.30 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-methylthiophen-2-yl)-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117169398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).