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

C8H14O5S — CID 66322761

IUPAC3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid
SMILESO=C(O)CCC1(O)CCCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c9-7(10)2-4-8(11)3-1-5-14(12,13)6-8/h11H,1-6H2,(H,9,10)
InChIKeyFJYFZIKALQJORU-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.21
Rot. Bonds3

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

3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid (PubChem CID 66322761) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid
PubChem CID66322761
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid
SMILESO=C(O)CCC1(O)CCCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c9-7(10)2-4-8(11)3-1-5-14(12,13)6-8/h11H,1-6H2,(H,9,10)
InChIKeyFJYFZIKALQJORU-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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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid?
The IUPAC name of 3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid (CID 66322761) is 3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid.
What is the SMILES notation for 3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid?
The canonical SMILES for 3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid is O=C(O)CCC1(O)CCCS(=O)(=O)C1.
What is the InChIKey of 3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid?
The InChIKey is FJYFZIKALQJORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c9-7(10)2-4-8(11)3-1-5-14(12,13)6-8/h11H,1-6H2,(H,9,10).
What are the key properties of 3-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid?
3-(3-hydroxy-1,1-dioxothian-3-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-(3-hydroxy-1,1-dioxothian-3-yl)propanoic acid is sourced from PubChem (CID 66322761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).