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

C11H18O6S — CID 117168802

IUPAC3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(C2CCCS(=O)(=O)C2)O1
InChIInChI=1S/C11H18O6S/c12-10(13)4-3-9-6-16-11(17-9)8-2-1-5-18(14,15)7-8/h8-9,11H,1-7H2,(H,12,13)
InChIKeyKPYIDSJTIBDKQC-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.42
Rot. Bonds4

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

3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168802) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168802
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Name3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid
SMILESO=C(O)CCC1COC(C2CCCS(=O)(=O)C2)O1
InChIInChI=1S/C11H18O6S/c12-10(13)4-3-9-6-16-11(17-9)8-2-1-5-18(14,15)7-8/h8-9,11H,1-7H2,(H,12,13)
InChIKeyKPYIDSJTIBDKQC-UHFFFAOYSA-N
XLogP0.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid (CID 117168802) is 3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid is O=C(O)CCC1COC(C2CCCS(=O)(=O)C2)O1.
What is the InChIKey of 3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is KPYIDSJTIBDKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6S/c12-10(13)4-3-9-6-16-11(17-9)8-2-1-5-18(14,15)7-8/h8-9,11H,1-7H2,(H,12,13).
What are the key properties of 3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid?
3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 278.33 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-dioxothian-3-yl)-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).