1-(3-ethylthiophen-2-yl)pent-4-yn-1-one

C11H12OS — CID 114972763

IUPAC1-(3-ethylthiophen-2-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1sccc1CC
InChIInChI=1S/C11H12OS/c1-3-5-6-10(12)11-9(4-2)7-8-13-11/h1,7-8H,4-6H2,2H3
InChIKeyPKPKTGJIVDLMKJ-UHFFFAOYSA-N
MW192.28 g/mol
LogP2.91
Rot. Bonds4

About 1-(3-ethylthiophen-2-yl)pent-4-yn-1-one

1-(3-ethylthiophen-2-yl)pent-4-yn-1-one (PubChem CID 114972763) has the molecular formula C11H12OS and a molecular weight of 192.28 g/mol. Its IUPAC name is 1-(3-ethylthiophen-2-yl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(3-ethylthiophen-2-yl)pent-4-yn-1-one
PubChem CID114972763
Molecular FormulaC11H12OS
Molecular Weight192.28 g/mol
Exact Mass192.06
IUPAC Name1-(3-ethylthiophen-2-yl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1sccc1CC
InChIInChI=1S/C11H12OS/c1-3-5-6-10(12)11-9(4-2)7-8-13-11/h1,7-8H,4-6H2,2H3
InChIKeyPKPKTGJIVDLMKJ-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylthiophen-2-yl)pent-4-yn-1-one?
The IUPAC name of 1-(3-ethylthiophen-2-yl)pent-4-yn-1-one (CID 114972763) is 1-(3-ethylthiophen-2-yl)pent-4-yn-1-one.
What is the SMILES notation for 1-(3-ethylthiophen-2-yl)pent-4-yn-1-one?
The canonical SMILES for 1-(3-ethylthiophen-2-yl)pent-4-yn-1-one is C#CCCC(=O)c1sccc1CC.
What is the InChIKey of 1-(3-ethylthiophen-2-yl)pent-4-yn-1-one?
The InChIKey is PKPKTGJIVDLMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12OS/c1-3-5-6-10(12)11-9(4-2)7-8-13-11/h1,7-8H,4-6H2,2H3.
What are the key properties of 1-(3-ethylthiophen-2-yl)pent-4-yn-1-one?
1-(3-ethylthiophen-2-yl)pent-4-yn-1-one has a molecular weight of 192.28 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylthiophen-2-yl)pent-4-yn-1-one is sourced from PubChem (CID 114972763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).