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

C8H14O4S — CID 105458999

IUPAC2-(3-methoxy-1,1-dioxothian-3-yl)acetaldehyde
SMILESCOC1(CC=O)CCCS(=O)(=O)C1
InChIInChI=1S/C8H14O4S/c1-12-8(4-5-9)3-2-6-13(10,11)7-8/h5H,2-4,6-7H2,1H3
InChIKeyYGJFIKYJQMEMKT-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.17
Rot. Bonds3

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

2-(3-methoxy-1,1-dioxothian-3-yl)acetaldehyde (PubChem CID 105458999) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 2-(3-methoxy-1,1-dioxothian-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-(3-methoxy-1,1-dioxothian-3-yl)acetaldehyde
PubChem CID105458999
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name2-(3-methoxy-1,1-dioxothian-3-yl)acetaldehyde
SMILESCOC1(CC=O)CCCS(=O)(=O)C1
InChIInChI=1S/C8H14O4S/c1-12-8(4-5-9)3-2-6-13(10,11)7-8/h5H,2-4,6-7H2,1H3
InChIKeyYGJFIKYJQMEMKT-UHFFFAOYSA-N
XLogP0.17
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 ≤ 50.17
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-methoxy-1,1-dioxothian-3-yl)acetaldehyde?
The IUPAC name of 2-(3-methoxy-1,1-dioxothian-3-yl)acetaldehyde (CID 105458999) is 2-(3-methoxy-1,1-dioxothian-3-yl)acetaldehyde.
What is the SMILES notation for 2-(3-methoxy-1,1-dioxothian-3-yl)acetaldehyde?
The canonical SMILES for 2-(3-methoxy-1,1-dioxothian-3-yl)acetaldehyde is COC1(CC=O)CCCS(=O)(=O)C1.
What is the InChIKey of 2-(3-methoxy-1,1-dioxothian-3-yl)acetaldehyde?
The InChIKey is YGJFIKYJQMEMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-12-8(4-5-9)3-2-6-13(10,11)7-8/h5H,2-4,6-7H2,1H3.
What are the key properties of 2-(3-methoxy-1,1-dioxothian-3-yl)acetaldehyde?
2-(3-methoxy-1,1-dioxothian-3-yl)acetaldehyde has a molecular weight of 206.26 g/mol, XLogP of 0.17, 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-dioxothian-3-yl)acetaldehyde is sourced from PubChem (CID 105458999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).