2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde

C8H14O3S2 — CID 58462734

IUPAC2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde
SMILESO=CCSCCOCCSCC=O
InChIInChI=1S/C8H14O3S2/c9-1-5-12-7-3-11-4-8-13-6-2-10/h1-2H,3-8H2
InChIKeyMOHNBHCGYWAPBG-UHFFFAOYSA-N
MW222.33 g/mol
LogP0.87
Rot. Bonds10

About 2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde

2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde (PubChem CID 58462734) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde.

Molecular Properties

Compound Name2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde
PubChem CID58462734
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Name2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde
SMILESO=CCSCCOCCSCC=O
InChIInChI=1S/C8H14O3S2/c9-1-5-12-7-3-11-4-8-13-6-2-10/h1-2H,3-8H2
InChIKeyMOHNBHCGYWAPBG-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde?
The IUPAC name of 2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde (CID 58462734) is 2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde.
What is the SMILES notation for 2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde?
The canonical SMILES for 2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde is O=CCSCCOCCSCC=O.
What is the InChIKey of 2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde?
The InChIKey is MOHNBHCGYWAPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S2/c9-1-5-12-7-3-11-4-8-13-6-2-10/h1-2H,3-8H2.
What are the key properties of 2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde?
2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde has a molecular weight of 222.33 g/mol, XLogP of 0.87, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-oxoethylsulfanyl)ethoxy]ethylsulfanyl]acetaldehyde is sourced from PubChem (CID 58462734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).