2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid

C7H12O5S — CID 66289437

IUPAC2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H12O5S/c8-6(7(9)10)5-1-3-13(11,12)4-2-5/h5-6,8H,1-4H2,(H,9,10)
InChIKeyINQMWQQWPGTZSX-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.74
Rot. Bonds2

About 2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid

2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid (PubChem CID 66289437) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid
PubChem CID66289437
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid
SMILESO=C(O)C(O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H12O5S/c8-6(7(9)10)5-1-3-13(11,12)4-2-5/h5-6,8H,1-4H2,(H,9,10)
InChIKeyINQMWQQWPGTZSX-UHFFFAOYSA-N
XLogP-0.74
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Hydroxy-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 61563374
Ethyl 2-(4-fluoro-1,1-dioxo-1lambda6-thian-4-yl)-2-hydroxyacetate
CID 165457467
2-Hydroxy-2-(thian-4-yl)acetic acid
CID 66287767
2-Acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid
CID 169088312
2-Hydroxy-2-(4-hydroxy-1,1-dioxothian-4-yl)acetic acid
CID 12332032
3-Hydroxy-1,1-dioxothiane-3-carboxylic acid
CID 63922636
5-Ethylsulfonyl-2-hydroxypentanoic acid
CID 65944591
2-Hydroxy-5-methylsulfonylpentanoic acid
CID 65946176
Ethyl 2-(1,1-dioxothiolan-3-yl)-2-hydroxyacetate
CID 66287956
Methyl 2-(1,1-dioxothian-3-yl)-2-hydroxyacetate
CID 66287967
2-(1,1-Dioxo-1lambda6-thiolan-3-yl)-2-hydroxyacetic acid
CID 66288593
Ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxyacetate
CID 66288789

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid (CID 66289437) is 2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid is O=C(O)C(O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid?
The InChIKey is INQMWQQWPGTZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c8-6(7(9)10)5-1-3-13(11,12)4-2-5/h5-6,8H,1-4H2,(H,9,10).
What are the key properties of 2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid?
2-(1,1-dioxothian-4-yl)-2-hydroxyacetic acid has a molecular weight of 208.23 g/mol, XLogP of -0.74, 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-4-yl)-2-hydroxyacetic acid is sourced from PubChem (CID 66289437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).