2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde

C7H12O3S — CID 88733978

IUPAC2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde
SMILESCOC(C=O)SCCC(C)=O
InChIInChI=1S/C7H12O3S/c1-6(9)3-4-11-7(5-8)10-2/h5,7H,3-4H2,1-2H3
InChIKeyIPWYSEBXOWBBOD-UHFFFAOYSA-N
MW176.24 g/mol
LogP0.87
Rot. Bonds6

About 2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde

2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde (PubChem CID 88733978) has the molecular formula C7H12O3S and a molecular weight of 176.24 g/mol. Its IUPAC name is 2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde.

Molecular Properties

Compound Name2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde
PubChem CID88733978
Molecular FormulaC7H12O3S
Molecular Weight176.24 g/mol
Exact Mass176.05
IUPAC Name2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde
SMILESCOC(C=O)SCCC(C)=O
InChIInChI=1S/C7H12O3S/c1-6(9)3-4-11-7(5-8)10-2/h5,7H,3-4H2,1-2H3
InChIKeyIPWYSEBXOWBBOD-UHFFFAOYSA-N
XLogP0.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.24
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde?
The IUPAC name of 2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde (CID 88733978) is 2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde.
What is the SMILES notation for 2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde?
The canonical SMILES for 2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde is COC(C=O)SCCC(C)=O.
What is the InChIKey of 2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde?
The InChIKey is IPWYSEBXOWBBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3S/c1-6(9)3-4-11-7(5-8)10-2/h5,7H,3-4H2,1-2H3.
What are the key properties of 2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde?
2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde has a molecular weight of 176.24 g/mol, XLogP of 0.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-(3-oxobutylsulfanyl)acetaldehyde is sourced from PubChem (CID 88733978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).