2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid

C7H12O5S — CID 82395414

IUPAC2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCC1O
InChIInChI=1S/C7H12O5S/c8-6-1-2-13(11,12)4-5(6)3-7(9)10/h5-6,8H,1-4H2,(H,9,10)
InChIKeyAGTZKCMPVJKMOU-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.74
Rot. Bonds2

About 2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid

2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid (PubChem CID 82395414) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid
PubChem CID82395414
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCC1O
InChIInChI=1S/C7H12O5S/c8-6-1-2-13(11,12)4-5(6)3-7(9)10/h5-6,8H,1-4H2,(H,9,10)
InChIKeyAGTZKCMPVJKMOU-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

2-(1,1-Dioxothian-3-yl)-2-fluoroacetic acid
CID 81357754
2-(4-Fluoro-1,1-dioxothian-3-yl)acetic acid
CID 84781148
3-(1,1-Dioxothian-4-yl)-2-fluoro-3-hydroxypropanoic acid
CID 105502215
2-[(3R,4R)-4-fluoro-1,1-dioxothian-3-yl]acetic acid
CID 105531184
2-[(3S,4R)-4-fluoro-1,1-dioxothian-3-yl]acetic acid
CID 105531413
2-(1,1-Dioxo-1lambda6-thian-3-yl)acetic acid
CID 63908906
2-(1,1-Dioxothian-3-yl)-2-hydroxyacetic acid
CID 66289028
3-(4-Hydroxy-1,1-dioxothian-4-yl)propanoic acid
CID 66322569
Ethyl 3-(4-hydroxy-1,1-dioxothian-4-yl)propanoate
CID 66322960
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)acetic acid
CID 79418206
2-(1,1-Dioxothiolan-3-yl)-4-hydroxybutanoic acid
CID 79418757
2-(4-Hydroxy-1,1-dioxothiolan-3-yl)propanoic acid
CID 79419231

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid?
The IUPAC name of 2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid (CID 82395414) is 2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid.
What is the SMILES notation for 2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid?
The canonical SMILES for 2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid is O=C(O)CC1CS(=O)(=O)CCC1O.
What is the InChIKey of 2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid?
The InChIKey is AGTZKCMPVJKMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c8-6-1-2-13(11,12)4-5(6)3-7(9)10/h5-6,8H,1-4H2,(H,9,10).
What are the key properties of 2-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid?
2-(4-hydroxy-1,1-dioxothian-3-yl)acetic 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-(4-hydroxy-1,1-dioxothian-3-yl)acetic acid is sourced from PubChem (CID 82395414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).