3-(1,1-dioxothian-3-yl)-3-methoxypropanal

C9H16O4S — CID 105476102

IUPAC3-(1,1-dioxothian-3-yl)-3-methoxypropanal
SMILESCOC(CC=O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C9H16O4S/c1-13-9(4-5-10)8-3-2-6-14(11,12)7-8/h5,8-9H,2-4,6-7H2,1H3
InChIKeyAWVCICUQYMQUAD-UHFFFAOYSA-N
MW220.29 g/mol
LogP0.42
Rot. Bonds4

About 3-(1,1-dioxothian-3-yl)-3-methoxypropanal

3-(1,1-dioxothian-3-yl)-3-methoxypropanal (PubChem CID 105476102) has the molecular formula C9H16O4S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-(1,1-dioxothian-3-yl)-3-methoxypropanal.

Molecular Properties

Compound Name3-(1,1-dioxothian-3-yl)-3-methoxypropanal
PubChem CID105476102
Molecular FormulaC9H16O4S
Molecular Weight220.29 g/mol
Exact Mass220.08
IUPAC Name3-(1,1-dioxothian-3-yl)-3-methoxypropanal
SMILESCOC(CC=O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C9H16O4S/c1-13-9(4-5-10)8-3-2-6-14(11,12)7-8/h5,8-9H,2-4,6-7H2,1H3
InChIKeyAWVCICUQYMQUAD-UHFFFAOYSA-N
XLogP0.42
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 ≤ 50.42
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 3-(1,1-dioxothian-3-yl)-3-methoxypropanal?
The IUPAC name of 3-(1,1-dioxothian-3-yl)-3-methoxypropanal (CID 105476102) is 3-(1,1-dioxothian-3-yl)-3-methoxypropanal.
What is the SMILES notation for 3-(1,1-dioxothian-3-yl)-3-methoxypropanal?
The canonical SMILES for 3-(1,1-dioxothian-3-yl)-3-methoxypropanal is COC(CC=O)C1CCCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothian-3-yl)-3-methoxypropanal?
The InChIKey is AWVCICUQYMQUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4S/c1-13-9(4-5-10)8-3-2-6-14(11,12)7-8/h5,8-9H,2-4,6-7H2,1H3.
What are the key properties of 3-(1,1-dioxothian-3-yl)-3-methoxypropanal?
3-(1,1-dioxothian-3-yl)-3-methoxypropanal has a molecular weight of 220.29 g/mol, XLogP of 0.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-3-yl)-3-methoxypropanal is sourced from PubChem (CID 105476102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).