4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid

C10H16O5S — CID 62905767

IUPAC4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)C2)CCOCC1
InChIInChI=1S/C10H16O5S/c11-9(12)10(2-4-15-5-3-10)8-1-6-16(13,14)7-8/h8H,1-7H2,(H,11,12)
InChIKeySYGJGQOKBZXTPT-UHFFFAOYSA-N
MW248.30 g/mol
LogP0.30
Rot. Bonds2

About 4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid

4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid (PubChem CID 62905767) has the molecular formula C10H16O5S and a molecular weight of 248.30 g/mol. Its IUPAC name is 4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid
PubChem CID62905767
Molecular FormulaC10H16O5S
Molecular Weight248.30 g/mol
Exact Mass248.07
IUPAC Name4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid
SMILESO=C(O)C1(C2CCS(=O)(=O)C2)CCOCC1
InChIInChI=1S/C10H16O5S/c11-9(12)10(2-4-15-5-3-10)8-1-6-16(13,14)7-8/h8H,1-7H2,(H,11,12)
InChIKeySYGJGQOKBZXTPT-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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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid?
The IUPAC name of 4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid (CID 62905767) is 4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid?
The canonical SMILES for 4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid is O=C(O)C1(C2CCS(=O)(=O)C2)CCOCC1.
What is the InChIKey of 4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid?
The InChIKey is SYGJGQOKBZXTPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5S/c11-9(12)10(2-4-15-5-3-10)8-1-6-16(13,14)7-8/h8H,1-7H2,(H,11,12).
What are the key properties of 4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid?
4-(1,1-dioxothiolan-3-yl)oxane-4-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 4-(1,1-dioxothiolan-3-yl)oxane-4-carboxylic acid is sourced from PubChem (CID 62905767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).