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

C12H20O6S — CID 117168999

IUPAC3-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C2CCCCS2(=O)=O)OCC(CCC(=O)O)O1
InChIInChI=1S/C12H20O6S/c1-12(10-4-2-3-7-19(10,15)16)17-8-9(18-12)5-6-11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyOFQOSJXHGZXMAO-UHFFFAOYSA-N
MW292.35 g/mol
LogP0.95
Rot. Bonds4

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

3-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168999) has the molecular formula C12H20O6S and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168999
Molecular FormulaC12H20O6S
Molecular Weight292.35 g/mol
Exact Mass292.10
IUPAC Name3-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C2CCCCS2(=O)=O)OCC(CCC(=O)O)O1
InChIInChI=1S/C12H20O6S/c1-12(10-4-2-3-7-19(10,15)16)17-8-9(18-12)5-6-11(13)14/h9-10H,2-8H2,1H3,(H,13,14)
InChIKeyOFQOSJXHGZXMAO-UHFFFAOYSA-N
XLogP0.95
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 50.95
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-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid (CID 117168999) is 3-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid is CC1(C2CCCCS2(=O)=O)OCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is OFQOSJXHGZXMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6S/c1-12(10-4-2-3-7-19(10,15)16)17-8-9(18-12)5-6-11(13)14/h9-10H,2-8H2,1H3,(H,13,14).
What are the key properties of 3-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
3-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 292.35 g/mol, XLogP of 0.95, 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-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).