3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid

C10H16O5S — CID 63013988

IUPAC3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)C2)CCCOC1
InChIInChI=1S/C10H16O5S/c11-9(12)10(3-1-4-15-7-10)8-2-5-16(13,14)6-8/h8H,1-7H2,(H,11,12)
InChIKeyUNSFSUPYRMTKPJ-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.30
Rot. Bonds2

About 3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid

3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid (PubChem CID 63013988) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid
PubChem CID63013988
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)C2)CCCOC1
InChIInChI=1S/C10H16O5S/c11-9(12)10(3-1-4-15-7-10)8-2-5-16(13,14)6-8/h8H,1-7H2,(H,11,12)
InChIKeyUNSFSUPYRMTKPJ-UHFFFAOYSA-N
XLogP0.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-Dioxothiolan-3-yl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 61491507
2-(1,1-Dioxothiolan-3-yl)-5-methoxypentanoic acid
CID 61130646
3-(2-Methylsulfonylethyl)oxane-3-carboxylic acid
CID 63015413
2-(1,1-Dioxothiolan-3-yl)-5-ethoxypentanoic acid
CID 65180988
3-(Oxan-4-ylmethyl)-1,1-dioxothiolane-3-carboxylic acid
CID 78991883
2-(1,1-Dioxothiolan-3-yl)-2-(oxolan-3-yl)acetic acid
CID 79419159
2-(1,1-Dioxothiolan-3-yl)-2-(oxan-4-yl)acetic acid
CID 79426177
2-(1,1-Dioxothiolan-3-yl)-5-(2-methoxyethoxy)pentanoic acid
CID 103410969
3-(4-Hydroxy-1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid
CID 103719489
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-hydroxypentanoic acid
CID 103973444
2-(1,1-Dioxothiolan-3-yl)-3-ethoxy-3-oxo-2-(oxolan-3-yl)propanoic acid
CID 103973447
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,5-dihydroxypentanoic acid
CID 103973453

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid (CID 63013988) is 3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid is O=C(O)C1(C2CCS(=O)(=O)C2)CCCOC1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid?
The InChIKey is UNSFSUPYRMTKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c11-9(12)10(3-1-4-15-7-10)8-2-5-16(13,14)6-8/h8H,1-7H2,(H,11,12).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid?
3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid has a molecular weight of 248.30 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)oxane-3-carboxylic acid is sourced from PubChem (CID 63013988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).