2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid

C11H18O5S — CID 79426177

IUPAC2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid
SMILESO=C(O)C(C1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18O5S/c12-11(13)10(8-1-4-16-5-2-8)9-3-6-17(14,15)7-9/h8-10H,1-7H2,(H,12,13)
InChIKeyFXXNUTYUBNPZAE-UHFFFAOYSA-N
MW262.33 g/mol
LogP0.55
Rot. Bonds3

About 2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid

2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid (PubChem CID 79426177) has the molecular formula C11H18O5S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid
PubChem CID79426177
Molecular FormulaC11H18O5S
Molecular Weight262.33 g/mol
Exact Mass262.09
IUPAC Name2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid
SMILESO=C(O)C(C1CCOCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H18O5S/c12-11(13)10(8-1-4-16-5-2-8)9-3-6-17(14,15)7-9/h8-10H,1-7H2,(H,12,13)
InChIKeyFXXNUTYUBNPZAE-UHFFFAOYSA-N
XLogP0.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 50.55
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-(oxan-4-yl)acetic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid (CID 79426177) is 2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid is O=C(O)C(C1CCOCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid?
The InChIKey is FXXNUTYUBNPZAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5S/c12-11(13)10(8-1-4-16-5-2-8)9-3-6-17(14,15)7-9/h8-10H,1-7H2,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid?
2-(1,1-dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid has a molecular weight of 262.33 g/mol, XLogP of 0.55, 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-(oxan-4-yl)acetic acid is sourced from PubChem (CID 79426177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).