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

C10H18O4S — CID 105494896

IUPAC3-(1,1-dioxothian-3-yl)-3-methoxybutanal
SMILESCOC(C)(CC=O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H18O4S/c1-10(14-2,5-6-11)9-4-3-7-15(12,13)8-9/h6,9H,3-5,7-8H2,1-2H3
InChIKeyQVVIKUYEKPHOBF-UHFFFAOYSA-N
MW234.32 g/mol
LogP0.81
Rot. Bonds4

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

3-(1,1-dioxothian-3-yl)-3-methoxybutanal (PubChem CID 105494896) has the molecular formula C10H18O4S and a molecular weight of 234.32 g/mol. Its IUPAC name is 3-(1,1-dioxothian-3-yl)-3-methoxybutanal.

Molecular Properties

Compound Name3-(1,1-dioxothian-3-yl)-3-methoxybutanal
PubChem CID105494896
Molecular FormulaC10H18O4S
Molecular Weight234.32 g/mol
Exact Mass234.09
IUPAC Name3-(1,1-dioxothian-3-yl)-3-methoxybutanal
SMILESCOC(C)(CC=O)C1CCCS(=O)(=O)C1
InChIInChI=1S/C10H18O4S/c1-10(14-2,5-6-11)9-4-3-7-15(12,13)8-9/h6,9H,3-5,7-8H2,1-2H3
InChIKeyQVVIKUYEKPHOBF-UHFFFAOYSA-N
XLogP0.81
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.81
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-methoxybutanal?
The IUPAC name of 3-(1,1-dioxothian-3-yl)-3-methoxybutanal (CID 105494896) is 3-(1,1-dioxothian-3-yl)-3-methoxybutanal.
What is the SMILES notation for 3-(1,1-dioxothian-3-yl)-3-methoxybutanal?
The canonical SMILES for 3-(1,1-dioxothian-3-yl)-3-methoxybutanal is COC(C)(CC=O)C1CCCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothian-3-yl)-3-methoxybutanal?
The InChIKey is QVVIKUYEKPHOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4S/c1-10(14-2,5-6-11)9-4-3-7-15(12,13)8-9/h6,9H,3-5,7-8H2,1-2H3.
What are the key properties of 3-(1,1-dioxothian-3-yl)-3-methoxybutanal?
3-(1,1-dioxothian-3-yl)-3-methoxybutanal has a molecular weight of 234.32 g/mol, XLogP of 0.81, 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-methoxybutanal is sourced from PubChem (CID 105494896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).