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

C11H18O5S — CID 79418678

IUPAC2-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)propanoic acid
SMILESO=C(O)C(CC1CCOC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18O5S/c12-11(13)10(5-8-1-3-16-6-8)9-2-4-17(14,15)7-9/h8-10H,1-7H2,(H,12,13)
InChIKeyAVCHMWKYMLBORP-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.55
Rot. Bonds4

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

2-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)propanoic acid (PubChem CID 79418678) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)propanoic acid
PubChem CID79418678
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)propanoic acid
SMILESO=C(O)C(CC1CCOC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18O5S/c12-11(13)10(5-8-1-3-16-6-8)9-2-4-17(14,15)7-9/h8-10H,1-7H2,(H,12,13)
InChIKeyAVCHMWKYMLBORP-UHFFFAOYSA-N
XLogP0.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.55
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-(oxolan-3-yl)propanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)propanoic acid (CID 79418678) is 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)propanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)propanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-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-(oxolan-3-yl)propanoic acid?
The InChIKey is AVCHMWKYMLBORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S/c12-11(13)10(5-8-1-3-16-6-8)9-2-4-17(14,15)7-9/h8-10H,1-7H2,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)propanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-(oxolan-3-yl)propanoic acid has a molecular weight of 262.33 g/mol, XLogP of 0.55, 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-(oxolan-3-yl)propanoic acid is sourced from PubChem (CID 79418678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).