2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde

C8H14O4S — CID 115024689

IUPAC2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde
SMILESCOC(C=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H14O4S/c1-12-8(6-9)7-2-4-13(10,11)5-3-7/h6-8H,2-5H2,1H3
InChIKeyOIXYPCZZSRCIAI-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.03
Rot. Bonds3

About 2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde

2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde (PubChem CID 115024689) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde.

Molecular Properties

Compound Name2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde
PubChem CID115024689
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde
SMILESCOC(C=O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C8H14O4S/c1-12-8(6-9)7-2-4-13(10,11)5-3-7/h6-8H,2-5H2,1H3
InChIKeyOIXYPCZZSRCIAI-UHFFFAOYSA-N
XLogP0.03
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

2-(1,1-dioxothiolan-3-yl)-2-methoxyacetaldehyde
CID 115019035
(2R)-2-cyclopropyl-2-methoxyacetaldehyde
CID 124547234
(2S)-2-methoxy-2-(oxan-4-yl)acetaldehyde
CID 124709657
(2R)-2-methoxy-2-[(3S)-oxolan-3-yl]acetaldehyde
CID 125041775
4-[1-[(E)-prop-1-enoxy]ethyl]thiane 1,1-dioxide
CID 176605215
4-butan-2-ylthiane 1,1-dioxide
CID 123360092
N-(dicyclopropylmethyl)-1,1-dioxothian-4-amine
CID 43511625
(1,1-dioxothian-4-yl)-fluoromethanamine
CID 105439422
O-[1-(1,1-dioxothiolan-3-yl)ethyl]hydroxylamine
CID 117104622
4-(1-nitroethyl)thiane 1,1-dioxide
CID 105460330
1-(1,1-dioxothian-4-yl)butan-1-amine
CID 83048118
methyl 2-cyclopropyl-2-[(1,1-dioxothian-4-yl)amino]acetate
CID 103239258

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde?
The IUPAC name of 2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde (CID 115024689) is 2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde.
What is the SMILES notation for 2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde?
The canonical SMILES for 2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde is COC(C=O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde?
The InChIKey is OIXYPCZZSRCIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-12-8(6-9)7-2-4-13(10,11)5-3-7/h6-8H,2-5H2,1H3.
What are the key properties of 2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde?
2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde has a molecular weight of 206.26 g/mol, XLogP of 0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-4-yl)-2-methoxyacetaldehyde is sourced from PubChem (CID 115024689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).