2-ethoxy-2-(thian-3-yl)acetaldehyde

C9H16O2S — CID 105443353

IUPAC2-ethoxy-2-(thian-3-yl)acetaldehyde
SMILESCCOC(C=O)C1CCCSC1
InChIInChI=1S/C9H16O2S/c1-2-11-9(6-10)8-4-3-5-12-7-8/h6,8-9H,2-5,7H2,1H3
InChIKeyCYWIFZXXIKFARU-UHFFFAOYSA-N
MW188.29 g/mol
LogP1.73
Rot. Bonds4

About 2-ethoxy-2-(thian-3-yl)acetaldehyde

2-ethoxy-2-(thian-3-yl)acetaldehyde (PubChem CID 105443353) has the molecular formula C9H16O2S and a molecular weight of 188.29 g/mol. Its IUPAC name is 2-ethoxy-2-(thian-3-yl)acetaldehyde.

Molecular Properties

Compound Name2-ethoxy-2-(thian-3-yl)acetaldehyde
PubChem CID105443353
Molecular FormulaC9H16O2S
Molecular Weight188.29 g/mol
Exact Mass188.09
IUPAC Name2-ethoxy-2-(thian-3-yl)acetaldehyde
SMILESCCOC(C=O)C1CCCSC1
InChIInChI=1S/C9H16O2S/c1-2-11-9(6-10)8-4-3-5-12-7-8/h6,8-9H,2-5,7H2,1H3
InChIKeyCYWIFZXXIKFARU-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.29
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3S,4S,6S)-6-ethylsulfanyl-3,4,5-trimethyloxan-2-yl]ethanone
CID 160529497
(5-Ethylsulfanyl-3,4-dimethyl-1-oxohexan-2-yl) acetate
CID 170320627
(2R)-3,3-bis(ethylsulfanyl)oxane-2-carbaldehyde
CID 10977393
3,3-Bis(ethylsulfanyl)oxane-2-carbaldehyde
CID 21771068
3-Ethyl-1-(1,4-oxathian-2-yl)heptan-1-one
CID 79963078
3-Methyl-1-(1,4-oxathian-2-yl)pentan-1-one
CID 79965350
3-Methyl-1-(1,4-oxathian-2-yl)hexan-1-one
CID 79965351
2-Methyl-1-(1,4-oxathian-2-yl)butan-1-one
CID 79966215
3-Methyl-1-(1,4-oxathian-2-yl)butan-1-one
CID 79966404
2-Ethyl-1-(1,4-oxathian-2-yl)butan-1-one
CID 80088795
3-Ethyl-1-(1,4-oxathian-2-yl)pentan-1-one
CID 82920108
1-(3-Propoxythian-3-yl)ethanone
CID 83225580

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-(thian-3-yl)acetaldehyde?
The IUPAC name of 2-ethoxy-2-(thian-3-yl)acetaldehyde (CID 105443353) is 2-ethoxy-2-(thian-3-yl)acetaldehyde.
What is the SMILES notation for 2-ethoxy-2-(thian-3-yl)acetaldehyde?
The canonical SMILES for 2-ethoxy-2-(thian-3-yl)acetaldehyde is CCOC(C=O)C1CCCSC1.
What is the InChIKey of 2-ethoxy-2-(thian-3-yl)acetaldehyde?
The InChIKey is CYWIFZXXIKFARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2S/c1-2-11-9(6-10)8-4-3-5-12-7-8/h6,8-9H,2-5,7H2,1H3.
What are the key properties of 2-ethoxy-2-(thian-3-yl)acetaldehyde?
2-ethoxy-2-(thian-3-yl)acetaldehyde has a molecular weight of 188.29 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-(thian-3-yl)acetaldehyde is sourced from PubChem (CID 105443353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).