3-ethylsulfanylprop-1-en-1-one

C5H8OS — CID 21120216

IUPAC3-ethylsulfanylprop-1-en-1-one
SMILESCCSCC=C=O
InChIInChI=1S/C5H8OS/c1-2-7-5-3-4-6/h3H,2,5H2,1H3
InChIKeyNREWFXVUXPVIGL-UHFFFAOYSA-N
MW116.18 g/mol
LogP1.13
Rot. Bonds3

About 3-ethylsulfanylprop-1-en-1-one

3-ethylsulfanylprop-1-en-1-one (PubChem CID 21120216) has the molecular formula C5H8OS and a molecular weight of 116.18 g/mol. Its IUPAC name is 3-ethylsulfanylprop-1-en-1-one.

Molecular Properties

Compound Name3-ethylsulfanylprop-1-en-1-one
PubChem CID21120216
Molecular FormulaC5H8OS
Molecular Weight116.18 g/mol
Exact Mass116.03
IUPAC Name3-ethylsulfanylprop-1-en-1-one
SMILESCCSCC=C=O
InChIInChI=1S/C5H8OS/c1-2-7-5-3-4-6/h3H,2,5H2,1H3
InChIKeyNREWFXVUXPVIGL-UHFFFAOYSA-N
XLogP1.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.18
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethylsulfanylethane;propane
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(2R)-2-amino-3-(3-oxoprop-2-enylsulfanyl)propanoic acid
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isocyanic acid;methane;propane
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(E)-1-ethylsulfanyl-4-ethylsulfinylbut-2-ene
CID 59288249
ethylsulfanylethane;phosphane
CID 88694996
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CID 87743073
4-ethylsulfanyl-1,1,1-trifluorobut-2-ene
CID 91312736
cyclohexane;isocyanic acid;propane
CID 173088956
buta-1,3-diene;ethylsulfanylethane
CID 88659093
benzene;isocyanic acid;propane
CID 174890034

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylprop-1-en-1-one?
The IUPAC name of 3-ethylsulfanylprop-1-en-1-one (CID 21120216) is 3-ethylsulfanylprop-1-en-1-one.
What is the SMILES notation for 3-ethylsulfanylprop-1-en-1-one?
The canonical SMILES for 3-ethylsulfanylprop-1-en-1-one is CCSCC=C=O.
What is the InChIKey of 3-ethylsulfanylprop-1-en-1-one?
The InChIKey is NREWFXVUXPVIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8OS/c1-2-7-5-3-4-6/h3H,2,5H2,1H3.
What are the key properties of 3-ethylsulfanylprop-1-en-1-one?
3-ethylsulfanylprop-1-en-1-one has a molecular weight of 116.18 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylprop-1-en-1-one is sourced from PubChem (CID 21120216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).