2-(4-methoxythian-4-yl)acetaldehyde

C8H14O2S — CID 105435943

IUPAC2-(4-methoxythian-4-yl)acetaldehyde
SMILESCOC1(CC=O)CCSCC1
InChIInChI=1S/C8H14O2S/c1-10-8(2-5-9)3-6-11-7-4-8/h5H,2-4,6-7H2,1H3
InChIKeyUNPRSWBENNHUFG-UHFFFAOYSA-N
MW174.26 g/mol
LogP1.49
Rot. Bonds3

About 2-(4-methoxythian-4-yl)acetaldehyde

2-(4-methoxythian-4-yl)acetaldehyde (PubChem CID 105435943) has the molecular formula C8H14O2S and a molecular weight of 174.26 g/mol. Its IUPAC name is 2-(4-methoxythian-4-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-methoxythian-4-yl)acetaldehyde
PubChem CID105435943
Molecular FormulaC8H14O2S
Molecular Weight174.26 g/mol
Exact Mass174.07
IUPAC Name2-(4-methoxythian-4-yl)acetaldehyde
SMILESCOC1(CC=O)CCSCC1
InChIInChI=1S/C8H14O2S/c1-10-8(2-5-9)3-6-11-7-4-8/h5H,2-4,6-7H2,1H3
InChIKeyUNPRSWBENNHUFG-UHFFFAOYSA-N
XLogP1.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4-methoxythian-4-yl)acetaldehyde?
The IUPAC name of 2-(4-methoxythian-4-yl)acetaldehyde (CID 105435943) is 2-(4-methoxythian-4-yl)acetaldehyde.
What is the SMILES notation for 2-(4-methoxythian-4-yl)acetaldehyde?
The canonical SMILES for 2-(4-methoxythian-4-yl)acetaldehyde is COC1(CC=O)CCSCC1.
What is the InChIKey of 2-(4-methoxythian-4-yl)acetaldehyde?
The InChIKey is UNPRSWBENNHUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2S/c1-10-8(2-5-9)3-6-11-7-4-8/h5H,2-4,6-7H2,1H3.
What are the key properties of 2-(4-methoxythian-4-yl)acetaldehyde?
2-(4-methoxythian-4-yl)acetaldehyde has a molecular weight of 174.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxythian-4-yl)acetaldehyde is sourced from PubChem (CID 105435943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).