4-(1,4-oxathian-2-yl)-4-oxobutanoic acid

C8H12O4S — CID 79969938

IUPAC4-(1,4-oxathian-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)C1CSCCO1
InChIInChI=1S/C8H12O4S/c9-6(1-2-8(10)11)7-5-13-4-3-12-7/h7H,1-5H2,(H,10,11)
InChIKeyNRGUDUQTZFZLDK-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.55
Rot. Bonds4

About 4-(1,4-oxathian-2-yl)-4-oxobutanoic acid

4-(1,4-oxathian-2-yl)-4-oxobutanoic acid (PubChem CID 79969938) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 4-(1,4-oxathian-2-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1,4-oxathian-2-yl)-4-oxobutanoic acid
PubChem CID79969938
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name4-(1,4-oxathian-2-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)C1CSCCO1
InChIInChI=1S/C8H12O4S/c9-6(1-2-8(10)11)7-5-13-4-3-12-7/h7H,1-5H2,(H,10,11)
InChIKeyNRGUDUQTZFZLDK-UHFFFAOYSA-N
XLogP0.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-oxathian-2-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(1,4-oxathian-2-yl)-4-oxobutanoic acid (CID 79969938) is 4-(1,4-oxathian-2-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1,4-oxathian-2-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(1,4-oxathian-2-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)C1CSCCO1.
What is the InChIKey of 4-(1,4-oxathian-2-yl)-4-oxobutanoic acid?
The InChIKey is NRGUDUQTZFZLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c9-6(1-2-8(10)11)7-5-13-4-3-12-7/h7H,1-5H2,(H,10,11).
What are the key properties of 4-(1,4-oxathian-2-yl)-4-oxobutanoic acid?
4-(1,4-oxathian-2-yl)-4-oxobutanoic acid has a molecular weight of 204.25 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-oxathian-2-yl)-4-oxobutanoic acid is sourced from PubChem (CID 79969938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).