2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid

C10H16O6S — CID 23549290

IUPAC2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid
SMILESCCOC(=O)C1(CC(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C10H16O6S/c1-2-16-9(13)10(7-8(11)12)3-5-17(14,15)6-4-10/h2-7H2,1H3,(H,11,12)
InChIKeyMFNKSNOFGWHTTK-UHFFFAOYSA-N
MW264.30 g/mol
LogP0.22
Rot. Bonds4

About 2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid

2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid (PubChem CID 23549290) has the molecular formula C10H16O6S and a molecular weight of 264.30 g/mol. Its IUPAC name is 2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid.

Molecular Properties

Compound Name2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid
PubChem CID23549290
Molecular FormulaC10H16O6S
Molecular Weight264.30 g/mol
Exact Mass264.07
IUPAC Name2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid
SMILESCCOC(=O)C1(CC(=O)O)CCS(=O)(=O)CC1
InChIInChI=1S/C10H16O6S/c1-2-16-9(13)10(7-8(11)12)3-5-17(14,15)6-4-10/h2-7H2,1H3,(H,11,12)
InChIKeyMFNKSNOFGWHTTK-UHFFFAOYSA-N
XLogP0.22
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid?
The IUPAC name of 2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid (CID 23549290) is 2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid.
What is the SMILES notation for 2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid?
The canonical SMILES for 2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid is CCOC(=O)C1(CC(=O)O)CCS(=O)(=O)CC1.
What is the InChIKey of 2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid?
The InChIKey is MFNKSNOFGWHTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6S/c1-2-16-9(13)10(7-8(11)12)3-5-17(14,15)6-4-10/h2-7H2,1H3,(H,11,12).
What are the key properties of 2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid?
2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid has a molecular weight of 264.30 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxycarbonyl-1,1-dioxothian-4-yl)acetic acid is sourced from PubChem (CID 23549290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).