1-thiophen-3-ylbut-3-yn-1-one

C8H6OS — CID 62234411

IUPAC1-thiophen-3-ylbut-3-yn-1-one
SMILESC#CCC(=O)c1ccsc1
InChIInChI=1S/C8H6OS/c1-2-3-8(9)7-4-5-10-6-7/h1,4-6H,3H2
InChIKeySTDIZWXMVMXKSW-UHFFFAOYSA-N
MW150.20 g/mol
LogP1.95
Rot. Bonds2

About 1-thiophen-3-ylbut-3-yn-1-one

1-thiophen-3-ylbut-3-yn-1-one (PubChem CID 62234411) has the molecular formula C8H6OS and a molecular weight of 150.20 g/mol. Its IUPAC name is 1-thiophen-3-ylbut-3-yn-1-one.

Molecular Properties

Compound Name1-thiophen-3-ylbut-3-yn-1-one
PubChem CID62234411
Molecular FormulaC8H6OS
Molecular Weight150.20 g/mol
Exact Mass150.01
IUPAC Name1-thiophen-3-ylbut-3-yn-1-one
SMILESC#CCC(=O)c1ccsc1
InChIInChI=1S/C8H6OS/c1-2-3-8(9)7-4-5-10-6-7/h1,4-6H,3H2
InChIKeySTDIZWXMVMXKSW-UHFFFAOYSA-N
XLogP1.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.20
LogP ≤ 51.95
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-thiophen-3-ylbut-3-yn-1-one?
The IUPAC name of 1-thiophen-3-ylbut-3-yn-1-one (CID 62234411) is 1-thiophen-3-ylbut-3-yn-1-one.
What is the SMILES notation for 1-thiophen-3-ylbut-3-yn-1-one?
The canonical SMILES for 1-thiophen-3-ylbut-3-yn-1-one is C#CCC(=O)c1ccsc1.
What is the InChIKey of 1-thiophen-3-ylbut-3-yn-1-one?
The InChIKey is STDIZWXMVMXKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6OS/c1-2-3-8(9)7-4-5-10-6-7/h1,4-6H,3H2.
What are the key properties of 1-thiophen-3-ylbut-3-yn-1-one?
1-thiophen-3-ylbut-3-yn-1-one has a molecular weight of 150.20 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-3-ylbut-3-yn-1-one is sourced from PubChem (CID 62234411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).