2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid

C11H20O5S — CID 54957712

IUPAC2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid
SMILESCC(C)OCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O5S/c1-8(2)16-5-3-10(11(12)13)9-4-6-17(14,15)7-9/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyNGFNNRGKQAJEHT-UHFFFAOYSA-N
MW264.34 g/mol
LogP0.94
Rot. Bonds6

About 2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid

2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid (PubChem CID 54957712) has the molecular formula C11H20O5S and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid
PubChem CID54957712
Molecular FormulaC11H20O5S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid
SMILESCC(C)OCCC(C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H20O5S/c1-8(2)16-5-3-10(11(12)13)9-4-6-17(14,15)7-9/h8-10H,3-7H2,1-2H3,(H,12,13)
InChIKeyNGFNNRGKQAJEHT-UHFFFAOYSA-N
XLogP0.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 50.94
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)-4-propan-2-yloxybutanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid (CID 54957712) is 2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid is CC(C)OCCC(C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid?
The InChIKey is NGFNNRGKQAJEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5S/c1-8(2)16-5-3-10(11(12)13)9-4-6-17(14,15)7-9/h8-10H,3-7H2,1-2H3,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid has a molecular weight of 264.34 g/mol, XLogP of 0.94, 6 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)-4-propan-2-yloxybutanoic acid is sourced from PubChem (CID 54957712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).