3-[5-(thian-4-yl)furan-2-yl]propanoic acid

C12H16O3S — CID 83824815

IUPAC3-[5-(thian-4-yl)furan-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(C2CCSCC2)o1
InChIInChI=1S/C12H16O3S/c13-12(14)4-2-10-1-3-11(15-10)9-5-7-16-8-6-9/h1,3,9H,2,4-8H2,(H,13,14)
InChIKeyXQVNBBQAUIXDCX-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.91
Rot. Bonds4

About 3-[5-(thian-4-yl)furan-2-yl]propanoic acid

3-[5-(thian-4-yl)furan-2-yl]propanoic acid (PubChem CID 83824815) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 3-[5-(thian-4-yl)furan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(thian-4-yl)furan-2-yl]propanoic acid
PubChem CID83824815
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name3-[5-(thian-4-yl)furan-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(C2CCSCC2)o1
InChIInChI=1S/C12H16O3S/c13-12(14)4-2-10-1-3-11(15-10)9-5-7-16-8-6-9/h1,3,9H,2,4-8H2,(H,13,14)
InChIKeyXQVNBBQAUIXDCX-UHFFFAOYSA-N
XLogP2.91
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(thian-4-yl)furan-2-yl]propanoic acid?
The IUPAC name of 3-[5-(thian-4-yl)furan-2-yl]propanoic acid (CID 83824815) is 3-[5-(thian-4-yl)furan-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(thian-4-yl)furan-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(thian-4-yl)furan-2-yl]propanoic acid is O=C(O)CCc1ccc(C2CCSCC2)o1.
What is the InChIKey of 3-[5-(thian-4-yl)furan-2-yl]propanoic acid?
The InChIKey is XQVNBBQAUIXDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c13-12(14)4-2-10-1-3-11(15-10)9-5-7-16-8-6-9/h1,3,9H,2,4-8H2,(H,13,14).
What are the key properties of 3-[5-(thian-4-yl)furan-2-yl]propanoic acid?
3-[5-(thian-4-yl)furan-2-yl]propanoic acid has a molecular weight of 240.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(thian-4-yl)furan-2-yl]propanoic acid is sourced from PubChem (CID 83824815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).