1-ethylsulfanylpent-4-en-2-one

C7H12OS — CID 65131323

IUPAC1-ethylsulfanylpent-4-en-2-one
SMILESC=CCC(=O)CSCC
InChIInChI=1S/C7H12OS/c1-3-5-7(8)6-9-4-2/h3H,1,4-6H2,2H3
InChIKeyCINUKWKPSIYFOO-UHFFFAOYSA-N
MW144.24 g/mol
LogP1.88
Rot. Bonds5

About 1-ethylsulfanylpent-4-en-2-one

1-ethylsulfanylpent-4-en-2-one (PubChem CID 65131323) has the molecular formula C7H12OS and a molecular weight of 144.24 g/mol. Its IUPAC name is 1-ethylsulfanylpent-4-en-2-one.

Molecular Properties

Compound Name1-ethylsulfanylpent-4-en-2-one
PubChem CID65131323
Molecular FormulaC7H12OS
Molecular Weight144.24 g/mol
Exact Mass144.06
IUPAC Name1-ethylsulfanylpent-4-en-2-one
SMILESC=CCC(=O)CSCC
InChIInChI=1S/C7H12OS/c1-3-5-7(8)6-9-4-2/h3H,1,4-6H2,2H3
InChIKeyCINUKWKPSIYFOO-UHFFFAOYSA-N
XLogP1.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethylsulfanylpent-4-en-2-one?
The IUPAC name of 1-ethylsulfanylpent-4-en-2-one (CID 65131323) is 1-ethylsulfanylpent-4-en-2-one.
What is the SMILES notation for 1-ethylsulfanylpent-4-en-2-one?
The canonical SMILES for 1-ethylsulfanylpent-4-en-2-one is C=CCC(=O)CSCC.
What is the InChIKey of 1-ethylsulfanylpent-4-en-2-one?
The InChIKey is CINUKWKPSIYFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12OS/c1-3-5-7(8)6-9-4-2/h3H,1,4-6H2,2H3.
What are the key properties of 1-ethylsulfanylpent-4-en-2-one?
1-ethylsulfanylpent-4-en-2-one has a molecular weight of 144.24 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethylsulfanylpent-4-en-2-one is sourced from PubChem (CID 65131323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).