3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid

C8H14O5S — CID 66322569

IUPAC3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid
SMILESO=C(O)CCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H14O5S/c9-7(10)1-2-8(11)3-5-14(12,13)6-4-8/h11H,1-6H2,(H,9,10)
InChIKeyYSWBYBIKSJXUMD-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.21
Rot. Bonds3

About 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid

3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid (PubChem CID 66322569) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid
PubChem CID66322569
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid
SMILESO=C(O)CCC1(O)CCS(=O)(=O)CC1
InChIInChI=1S/C8H14O5S/c9-7(10)1-2-8(11)3-5-14(12,13)6-4-8/h11H,1-6H2,(H,9,10)
InChIKeyYSWBYBIKSJXUMD-UHFFFAOYSA-N
XLogP-0.21
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 105481719
CID 105481719
CID 105481720
CID 105481720
CID 105481723
CID 105481723
CID 105481730
CID 105481730
CID 105500266
CID 105500266
CID 105500268
CID 105500268
CID 105503591
CID 105503591
CID 105503593
CID 105503593

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid?
The IUPAC name of 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid (CID 66322569) is 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid.
What is the SMILES notation for 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid?
The canonical SMILES for 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid is O=C(O)CCC1(O)CCS(=O)(=O)CC1.
What is the InChIKey of 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid?
The InChIKey is YSWBYBIKSJXUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c9-7(10)1-2-8(11)3-5-14(12,13)6-4-8/h11H,1-6H2,(H,9,10).
What are the key properties of 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid?
3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid has a molecular weight of 222.26 g/mol, XLogP of -0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoic acid is sourced from PubChem (CID 66322569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).