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

C11H18O6S — CID 117168764

IUPAC2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C2CCCS(=O)(=O)C2)OCC(CC(=O)O)O1
InChIInChI=1S/C11H18O6S/c1-11(8-3-2-4-18(14,15)7-8)16-6-9(17-11)5-10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyXCECRCQGSDYCHR-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.42
Rot. Bonds3

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

2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168764) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168764
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Name2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C2CCCS(=O)(=O)C2)OCC(CC(=O)O)O1
InChIInChI=1S/C11H18O6S/c1-11(8-3-2-4-18(14,15)7-8)16-6-9(17-11)5-10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyXCECRCQGSDYCHR-UHFFFAOYSA-N
XLogP0.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid (CID 117168764) is 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid is CC1(C2CCCS(=O)(=O)C2)OCC(CC(=O)O)O1.
What is the InChIKey of 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is XCECRCQGSDYCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6S/c1-11(8-3-2-4-18(14,15)7-8)16-6-9(17-11)5-10(12)13/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).