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

C11H18O6S — CID 117168901

IUPAC3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C2CCCS2(=O)=O)OCC(CCC(=O)O)O1
InChIInChI=1S/C11H18O6S/c1-11(9-3-2-6-18(9,14)15)16-7-8(17-11)4-5-10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyQOURJJONPORLIN-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.56
Rot. Bonds4

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

3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid (PubChem CID 117168901) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
PubChem CID117168901
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Name3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
SMILESCC1(C2CCCS2(=O)=O)OCC(CCC(=O)O)O1
InChIInChI=1S/C11H18O6S/c1-11(9-3-2-6-18(9,14)15)16-7-8(17-11)4-5-10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyQOURJJONPORLIN-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(1,1-Dioxothiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168410
3-[2-(1,1-Dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168411
3-[2-Methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168413
3-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168509
3-[2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-dioxolan-4-yl]propanoic acid
CID 117168606
3-[2-[(1,1-Dioxothiolan-3-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168607
3-[2-Methyl-2-(thiolan-3-ylmethyl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168609
3-[2-[(1,1-Dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168705
3-[2-(1,1-Dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168803
2-[2-(1,1-Dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168862
Methyl 2-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168863
3-[2-(1,1-Dioxothiolan-2-yl)-1,3-dioxolan-4-yl]propanoic acid
CID 117168900

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The IUPAC name of 3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid (CID 117168901) is 3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The canonical SMILES for 3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid is CC1(C2CCCS2(=O)=O)OCC(CCC(=O)O)O1.
What is the InChIKey of 3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
The InChIKey is QOURJJONPORLIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6S/c1-11(9-3-2-6-18(9,14)15)16-7-8(17-11)4-5-10(12)13/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid?
3-[2-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid has a molecular weight of 278.33 g/mol, XLogP of 0.56, 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-dioxothiolan-2-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid is sourced from PubChem (CID 117168901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).