2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid

C8H14O5S — CID 79418757

IUPAC2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c9-3-1-7(8(10)11)6-2-4-14(12,13)5-6/h6-7,9H,1-5H2,(H,10,11)
InChIKeyTXMSQHVOMSKCSK-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.50
Rot. Bonds4

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

2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid (PubChem CID 79418757) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid
PubChem CID79418757
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid
SMILESO=C(O)C(CCO)C1CCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c9-3-1-7(8(10)11)6-2-4-14(12,13)5-6/h6-7,9H,1-5H2,(H,10,11)
InChIKeyTXMSQHVOMSKCSK-UHFFFAOYSA-N
XLogP-0.50
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid (CID 79418757) is 2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid is O=C(O)C(CCO)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid?
The InChIKey is TXMSQHVOMSKCSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c9-3-1-7(8(10)11)6-2-4-14(12,13)5-6/h6-7,9H,1-5H2,(H,10,11).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid?
2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid has a molecular weight of 222.26 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-4-hydroxybutanoic acid is sourced from PubChem (CID 79418757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).