2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde

C9H16O4S — CID 105476098

IUPAC2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde
SMILESCCOC1(CC=O)CCCS(=O)(=O)C1
InChIInChI=1S/C9H16O4S/c1-2-13-9(5-6-10)4-3-7-14(11,12)8-9/h6H,2-5,7-8H2,1H3
InChIKeyHIRGKSVRMOGPAP-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.56
Rot. Bonds4

About 2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde

2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde (PubChem CID 105476098) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde
PubChem CID105476098
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde
SMILESCCOC1(CC=O)CCCS(=O)(=O)C1
InChIInChI=1S/C9H16O4S/c1-2-13-9(5-6-10)4-3-7-14(11,12)8-9/h6H,2-5,7-8H2,1H3
InChIKeyHIRGKSVRMOGPAP-UHFFFAOYSA-N
XLogP0.56
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde?
The IUPAC name of 2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde (CID 105476098) is 2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde.
What is the SMILES notation for 2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde?
The canonical SMILES for 2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde is CCOC1(CC=O)CCCS(=O)(=O)C1.
What is the InChIKey of 2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde?
The InChIKey is HIRGKSVRMOGPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-2-13-9(5-6-10)4-3-7-14(11,12)8-9/h6H,2-5,7-8H2,1H3.
What are the key properties of 2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde?
2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde has a molecular weight of 220.29 g/mol, XLogP of 0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-1,1-dioxothian-3-yl)acetaldehyde is sourced from PubChem (CID 105476098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).