2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde

C6H10O4S — CID 105437470

IUPAC2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde
SMILESCOC1(CC=O)CS(=O)(=O)C1
InChIInChI=1S/C6H10O4S/c1-10-6(2-3-7)4-11(8,9)5-6/h3H,2,4-5H2,1H3
InChIKeyDOVRFISLUKBTRV-UHFFFAOYSA-N
MW178.21 g/mol
LogP-0.61
Rot. Bonds3

About 2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde

2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde (PubChem CID 105437470) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde
PubChem CID105437470
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde
SMILESCOC1(CC=O)CS(=O)(=O)C1
InChIInChI=1S/C6H10O4S/c1-10-6(2-3-7)4-11(8,9)5-6/h3H,2,4-5H2,1H3
InChIKeyDOVRFISLUKBTRV-UHFFFAOYSA-N
XLogP-0.61
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-1,1-dioxothiepan-4-yl)acetaldehyde
CID 105476097
2-(4-methoxyoxan-4-yl)acetaldehyde
CID 105430923
(3-methoxy-1,1-dioxothietan-3-yl)methanesulfinic acid
CID 115028736
2-(3-methoxythian-3-yl)acetaldehyde
CID 105435939
2-(2-methoxy-3,6-dimethyloxan-2-yl)acetaldehyde
CID 171562499
2-[4-(methoxymethyl)-1-bicyclo[2.2.1]heptanyl]acetaldehyde
CID 169273742
2-(3-ethoxyoxolan-3-yl)acetaldehyde
CID 105430914
2-(1-methylcyclopropyl)acetaldehyde
CID 13464501
(3-ethoxy-1,1-dioxothian-3-yl)methanamine
CID 66071537
2-methoxyacetaldehyde;niobium
CID 87513078
2-methoxyacetaldehyde;zinc
CID 57446911
methoxyethane;1-(2-oxoethyl)cyclohexane-1-carbaldehyde
CID 153333487

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde?
The IUPAC name of 2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde (CID 105437470) is 2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde?
The canonical SMILES for 2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde is COC1(CC=O)CS(=O)(=O)C1.
What is the InChIKey of 2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde?
The InChIKey is DOVRFISLUKBTRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-10-6(2-3-7)4-11(8,9)5-6/h3H,2,4-5H2,1H3.
What are the key properties of 2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde?
2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde has a molecular weight of 178.21 g/mol, XLogP of -0.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-1,1-dioxothietan-3-yl)acetaldehyde is sourced from PubChem (CID 105437470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).