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

C10H16O6S — CID 117168372

IUPAC2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C2CCS(=O)(=O)C2)OCC(CC(=O)O)O1
InChIInChI=1S/C10H16O6S/c1-10(7-2-3-17(13,14)6-7)15-5-8(16-10)4-9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyUPVIRZMQDKEBIM-UHFFFAOYSA-N
MW264.30 g/mol
LogP0.03
Rot. Bonds3

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

2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid (PubChem CID 117168372) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
PubChem CID117168372
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
SMILESCC1(C2CCS(=O)(=O)C2)OCC(CC(=O)O)O1
InChIInChI=1S/C10H16O6S/c1-10(7-2-3-17(13,14)6-7)15-5-8(16-10)4-9(11)12/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyUPVIRZMQDKEBIM-UHFFFAOYSA-N
XLogP0.03
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1,1-Dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]ethanol
CID 117168345
2-[2-(1,1-Dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168370
Methyl 2-[2-(1,1-dioxothiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168371
Methyl 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168373
2-[2-Methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168376
Methyl 2-[2-methyl-2-(thiolan-3-yl)-1,3-dioxolan-4-yl]acetate
CID 117168377
3-[2-(1,1-Dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]propanoic acid
CID 117168411
2-[2-(1,1-Dioxothian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168468
Methyl 2-[2-(1,1-dioxothian-4-yl)-1,3-dioxolan-4-yl]acetate
CID 117168469
2-[2-(1,1-Dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid
CID 117168470
Methyl 2-[2-(1,1-dioxothian-4-yl)-2-methyl-1,3-dioxolan-4-yl]acetate
CID 117168471
2-[2-Methyl-2-(thian-4-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168474

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The IUPAC name of 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid (CID 117168372) is 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid.
What is the SMILES notation for 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The canonical SMILES for 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid is CC1(C2CCS(=O)(=O)C2)OCC(CC(=O)O)O1.
What is the InChIKey of 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
The InChIKey is UPVIRZMQDKEBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6S/c1-10(7-2-3-17(13,14)6-7)15-5-8(16-10)4-9(11)12/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of 2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid?
2-[2-(1,1-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid has a molecular weight of 264.30 g/mol, XLogP of 0.03, 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-dioxothiolan-3-yl)-2-methyl-1,3-dioxolan-4-yl]acetic acid is sourced from PubChem (CID 117168372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).