2-butylsulfanylacetaldehyde

C6H12OS — CID 11083925

IUPAC2-butylsulfanylacetaldehyde
SMILESCCCCSCC=O
InChIInChI=1S/C6H12OS/c1-2-3-5-8-6-4-7/h4H,2-3,5-6H2,1H3
InChIKeyWZLVGITZGOFMOU-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.72
Rot. Bonds5

About 2-butylsulfanylacetaldehyde

2-butylsulfanylacetaldehyde (PubChem CID 11083925) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 2-butylsulfanylacetaldehyde.

Molecular Properties

Compound Name2-butylsulfanylacetaldehyde
PubChem CID11083925
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name2-butylsulfanylacetaldehyde
SMILESCCCCSCC=O
InChIInChI=1S/C6H12OS/c1-2-3-5-8-6-4-7/h4H,2-3,5-6H2,1H3
InChIKeyWZLVGITZGOFMOU-UHFFFAOYSA-N
XLogP1.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-butylsulfanylacetaldehyde?
The IUPAC name of 2-butylsulfanylacetaldehyde (CID 11083925) is 2-butylsulfanylacetaldehyde.
What is the SMILES notation for 2-butylsulfanylacetaldehyde?
The canonical SMILES for 2-butylsulfanylacetaldehyde is CCCCSCC=O.
What is the InChIKey of 2-butylsulfanylacetaldehyde?
The InChIKey is WZLVGITZGOFMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-2-3-5-8-6-4-7/h4H,2-3,5-6H2,1H3.
What are the key properties of 2-butylsulfanylacetaldehyde?
2-butylsulfanylacetaldehyde has a molecular weight of 132.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanylacetaldehyde is sourced from PubChem (CID 11083925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).