2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid

C10H16O5S — CID 79419159

IUPAC2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid
SMILESO=C(O)C(C1CCOC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O5S/c11-10(12)9(7-1-3-15-5-7)8-2-4-16(13,14)6-8/h7-9H,1-6H2,(H,11,12)
InChIKeyARGDTNXMODIDJA-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.16
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid

2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid (PubChem CID 79419159) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid
PubChem CID79419159
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid
SMILESO=C(O)C(C1CCOC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H16O5S/c11-10(12)9(7-1-3-15-5-7)8-2-4-16(13,14)6-8/h7-9H,1-6H2,(H,11,12)
InChIKeyARGDTNXMODIDJA-UHFFFAOYSA-N
XLogP0.16
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid (CID 79419159) is 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid is O=C(O)C(C1CCOC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid?
The InChIKey is ARGDTNXMODIDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c11-10(12)9(7-1-3-15-5-7)8-2-4-16(13,14)6-8/h7-9H,1-6H2,(H,11,12).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid?
2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid has a molecular weight of 248.30 g/mol, XLogP of 0.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid is sourced from PubChem (CID 79419159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).