1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one

C10H16O2S — CID 123638687

IUPAC1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one
SMILESCCCC1=C(C)S(=O)(CC)=CC1=O
InChIInChI=1S/C10H16O2S/c1-4-6-9-8(3)13(12,5-2)7-10(9)11/h7H,4-6H2,1-3H3
InChIKeyXRRLYZOOSZZAII-UHFFFAOYSA-N
MW200.30 g/mol
LogP1.75
Rot. Bonds3

About 1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one

1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one (PubChem CID 123638687) has the molecular formula C10H16O2S and a molecular weight of 200.30 g/mol. Its IUPAC name is 1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one.

Molecular Properties

Compound Name1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one
PubChem CID123638687
Molecular FormulaC10H16O2S
Molecular Weight200.30 g/mol
Exact Mass200.09
IUPAC Name1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one
SMILESCCCC1=C(C)S(=O)(CC)=CC1=O
InChIInChI=1S/C10H16O2S/c1-4-6-9-8(3)13(12,5-2)7-10(9)11/h7H,4-6H2,1-3H3
InChIKeyXRRLYZOOSZZAII-UHFFFAOYSA-N
XLogP1.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one?
The IUPAC name of 1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one (CID 123638687) is 1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one.
What is the SMILES notation for 1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one?
The canonical SMILES for 1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one is CCCC1=C(C)S(=O)(CC)=CC1=O.
What is the InChIKey of 1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one?
The InChIKey is XRRLYZOOSZZAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2S/c1-4-6-9-8(3)13(12,5-2)7-10(9)11/h7H,4-6H2,1-3H3.
What are the key properties of 1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one?
1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one has a molecular weight of 200.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-methyl-1-oxo-4-propylthiophen-3-one is sourced from PubChem (CID 123638687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).