4-methoxy-1,1-dioxothiepane-4-carbaldehyde

C8H14O4S — CID 105458997

IUPAC4-methoxy-1,1-dioxothiepane-4-carbaldehyde
SMILESCOC1(C=O)CCCS(=O)(=O)CC1
InChIInChI=1S/C8H14O4S/c1-12-8(7-9)3-2-5-13(10,11)6-4-8/h7H,2-6H2,1H3
InChIKeyCGBUVDCSIOUTFX-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.17
Rot. Bonds2

About 4-methoxy-1,1-dioxothiepane-4-carbaldehyde

4-methoxy-1,1-dioxothiepane-4-carbaldehyde (PubChem CID 105458997) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 4-methoxy-1,1-dioxothiepane-4-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-1,1-dioxothiepane-4-carbaldehyde
PubChem CID105458997
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name4-methoxy-1,1-dioxothiepane-4-carbaldehyde
SMILESCOC1(C=O)CCCS(=O)(=O)CC1
InChIInChI=1S/C8H14O4S/c1-12-8(7-9)3-2-5-13(10,11)6-4-8/h7H,2-6H2,1H3
InChIKeyCGBUVDCSIOUTFX-UHFFFAOYSA-N
XLogP0.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
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 4-methoxy-1,1-dioxothiepane-4-carbaldehyde?
The IUPAC name of 4-methoxy-1,1-dioxothiepane-4-carbaldehyde (CID 105458997) is 4-methoxy-1,1-dioxothiepane-4-carbaldehyde.
What is the SMILES notation for 4-methoxy-1,1-dioxothiepane-4-carbaldehyde?
The canonical SMILES for 4-methoxy-1,1-dioxothiepane-4-carbaldehyde is COC1(C=O)CCCS(=O)(=O)CC1.
What is the InChIKey of 4-methoxy-1,1-dioxothiepane-4-carbaldehyde?
The InChIKey is CGBUVDCSIOUTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-12-8(7-9)3-2-5-13(10,11)6-4-8/h7H,2-6H2,1H3.
What are the key properties of 4-methoxy-1,1-dioxothiepane-4-carbaldehyde?
4-methoxy-1,1-dioxothiepane-4-carbaldehyde has a molecular weight of 206.26 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,1-dioxothiepane-4-carbaldehyde is sourced from PubChem (CID 105458997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).