2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid

C10H18O6S — CID 79426178

IUPAC2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid
SMILESO=C(O)C(CCOCCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18O6S/c11-3-5-16-4-1-9(10(12)13)8-2-6-17(14,15)7-8/h8-9,11H,1-7H2,(H,12,13)
InChIKeyCIWWMEJGAFOJSJ-UHFFFAOYSA-N
MW266.31 g/mol
LogP-0.48
Rot. Bonds7

About 2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid

2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid (PubChem CID 79426178) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid
PubChem CID79426178
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid
SMILESO=C(O)C(CCOCCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H18O6S/c11-3-5-16-4-1-9(10(12)13)8-2-6-17(14,15)7-8/h8-9,11H,1-7H2,(H,12,13)
InChIKeyCIWWMEJGAFOJSJ-UHFFFAOYSA-N
XLogP-0.48
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid (CID 79426178) is 2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid is O=C(O)C(CCOCCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid?
The InChIKey is CIWWMEJGAFOJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S/c11-3-5-16-4-1-9(10(12)13)8-2-6-17(14,15)7-8/h8-9,11H,1-7H2,(H,12,13).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid has a molecular weight of 266.31 g/mol, XLogP of -0.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-(2-hydroxyethoxy)butanoic acid is sourced from PubChem (CID 79426178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).