2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid

C11H14O5S — CID 83172762

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1ccoc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H14O5S/c12-11(13)10(5-8-1-3-16-6-8)9-2-4-17(14,15)7-9/h1,3,6,9-10H,2,4-5,7H2,(H,12,13)
InChIKeySIHOFLONTHUVHC-UHFFFAOYSA-N
MW258.29 g/mol
LogP0.96
Rot. Bonds4

About 2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid

2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid (PubChem CID 83172762) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid
PubChem CID83172762
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid
SMILESO=C(O)C(Cc1ccoc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H14O5S/c12-11(13)10(5-8-1-3-16-6-8)9-2-4-17(14,15)7-9/h1,3,6,9-10H,2,4-5,7H2,(H,12,13)
InChIKeySIHOFLONTHUVHC-UHFFFAOYSA-N
XLogP0.96
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid (CID 83172762) is 2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid is O=C(O)C(Cc1ccoc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid?
The InChIKey is SIHOFLONTHUVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c12-11(13)10(5-8-1-3-16-6-8)9-2-4-17(14,15)7-9/h1,3,6,9-10H,2,4-5,7H2,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid has a molecular weight of 258.29 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-(furan-3-yl)propanoic acid is sourced from PubChem (CID 83172762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).