2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid

C8H14O5S — CID 79303349

IUPAC2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid
SMILESCC(O)(C(=O)O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c1-8(11,7(9)10)6-3-2-4-14(12,13)5-6/h6,11H,2-5H2,1H3,(H,9,10)
InChIKeyOAMJJDVTSNJYJO-UHFFFAOYSA-N
MW222.26 g/mol
LogP-0.35
Rot. Bonds2

About 2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid

2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid (PubChem CID 79303349) has the molecular formula C8H14O5S and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid
PubChem CID79303349
Molecular FormulaC8H14O5S
Molecular Weight222.26 g/mol
Exact Mass222.06
IUPAC Name2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid
SMILESCC(O)(C(=O)O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C8H14O5S/c1-8(11,7(9)10)6-3-2-4-14(12,13)5-6/h6,11H,2-5H2,1H3,(H,9,10)
InChIKeyOAMJJDVTSNJYJO-UHFFFAOYSA-N
XLogP-0.35
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid?
The IUPAC name of 2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid (CID 79303349) is 2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid.
What is the SMILES notation for 2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid?
The canonical SMILES for 2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid is CC(O)(C(=O)O)C1CCCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid?
The InChIKey is OAMJJDVTSNJYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5S/c1-8(11,7(9)10)6-3-2-4-14(12,13)5-6/h6,11H,2-5H2,1H3,(H,9,10).
What are the key properties of 2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid?
2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid has a molecular weight of 222.26 g/mol, XLogP of -0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-3-yl)-2-hydroxypropanoic acid is sourced from PubChem (CID 79303349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).