ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate

C10H16O4S — CID 79969636

IUPACethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1CSCCO1
InChIInChI=1S/C10H16O4S/c1-2-13-10(12)4-3-8(11)9-7-15-6-5-14-9/h9H,2-7H2,1H3
InChIKeyYPFNASBHBBTBKQ-UHFFFAOYSA-N
MW232.30 g/mol
LogP1.03
Rot. Bonds5

About ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate

ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate (PubChem CID 79969636) has the molecular formula C10H16O4S and a molecular weight of 232.30 g/mol. Its IUPAC name is ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate
PubChem CID79969636
Molecular FormulaC10H16O4S
Molecular Weight232.30 g/mol
Exact Mass232.08
IUPAC Nameethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)C1CSCCO1
InChIInChI=1S/C10H16O4S/c1-2-13-10(12)4-3-8(11)9-7-15-6-5-14-9/h9H,2-7H2,1H3
InChIKeyYPFNASBHBBTBKQ-UHFFFAOYSA-N
XLogP1.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate?
The IUPAC name of ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate (CID 79969636) is ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate.
What is the SMILES notation for ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate?
The canonical SMILES for ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate is CCOC(=O)CCC(=O)C1CSCCO1.
What is the InChIKey of ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate?
The InChIKey is YPFNASBHBBTBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4S/c1-2-13-10(12)4-3-8(11)9-7-15-6-5-14-9/h9H,2-7H2,1H3.
What are the key properties of ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate?
ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate has a molecular weight of 232.30 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,4-oxathian-2-yl)-4-oxobutanoate is sourced from PubChem (CID 79969636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).