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

C11H18O6S — CID 117168960

IUPAC2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C2CCCCS2(=O)=O)OCC(CC(=O)O)O1
InChIInChI=1S/C11H18O6S/c1-11(9-4-2-3-5-18(9,14)15)16-7-8(17-11)6-10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyXUKSWBJMPDTBPS-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.56
Rot. Bonds3

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

2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168960) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168960
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Name2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C2CCCCS2(=O)=O)OCC(CC(=O)O)O1
InChIInChI=1S/C11H18O6S/c1-11(9-4-2-3-5-18(9,14)15)16-7-8(17-11)6-10(12)13/h8-9H,2-7H2,1H3,(H,12,13)
InChIKeyXUKSWBJMPDTBPS-UHFFFAOYSA-N
XLogP0.56
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 ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168470
2-[2-[(1,1-Dioxothian-4-yl)methyl]-1,3-dioxolan-4-yl]acetic acid
CID 117168664
2-[2-[(1,1-Dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168666
Methyl 2-[2-[(1,1-dioxothian-4-yl)methyl]-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168667
2-[2-(1,1-Dioxothian-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168762
2-[2-(1,1-Dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168764
Methyl 2-[2-(1,1-dioxothian-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168765
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
2-[2-(1,1-Dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]ethanol
CID 117168933
2-[2-(1,1-Dioxothian-2-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168958
Methyl 2-[2-(1,1-dioxothian-2-yl)-1,3-dioxolan-4-yl]acetate
CID 117168959

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid (CID 117168960) is 2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid is CC1(C2CCCCS2(=O)=O)OCC(CC(=O)O)O1.
What is the InChIKey of 2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is XUKSWBJMPDTBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6S/c1-11(9-4-2-3-5-18(9,14)15)16-7-8(17-11)6-10(12)13/h8-9H,2-7H2,1H3,(H,12,13).
What are the key properties of 2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
2-[2-(1,1-dioxothian-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 278.33 g/mol, XLogP of 0.56, 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-2-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).