5-methylsulfanylpentanal

C6H12OS — CID 14958835

IUPAC5-methylsulfanylpentanal
SMILESCSCCCCC=O
InChIInChI=1S/C6H12OS/c1-8-6-4-2-3-5-7/h5H,2-4,6H2,1H3
InChIKeyWTFRWYFWAKRAIB-UHFFFAOYSA-N
MW132.23 g/mol
LogP1.72
Rot. Bonds5

About 5-methylsulfanylpentanal

5-methylsulfanylpentanal (PubChem CID 14958835) has the molecular formula C6H12OS and a molecular weight of 132.23 g/mol. Its IUPAC name is 5-methylsulfanylpentanal.

Molecular Properties

Compound Name5-methylsulfanylpentanal
PubChem CID14958835
Molecular FormulaC6H12OS
Molecular Weight132.23 g/mol
Exact Mass132.06
IUPAC Name5-methylsulfanylpentanal
SMILESCSCCCCC=O
InChIInChI=1S/C6H12OS/c1-8-6-4-2-3-5-7/h5H,2-4,6H2,1H3
InChIKeyWTFRWYFWAKRAIB-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 5-methylsulfanylpentanal?
The IUPAC name of 5-methylsulfanylpentanal (CID 14958835) is 5-methylsulfanylpentanal.
What is the SMILES notation for 5-methylsulfanylpentanal?
The canonical SMILES for 5-methylsulfanylpentanal is CSCCCCC=O.
What is the InChIKey of 5-methylsulfanylpentanal?
The InChIKey is WTFRWYFWAKRAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12OS/c1-8-6-4-2-3-5-7/h5H,2-4,6H2,1H3.
What are the key properties of 5-methylsulfanylpentanal?
5-methylsulfanylpentanal 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 5-methylsulfanylpentanal is sourced from PubChem (CID 14958835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).