1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one

C10H10OS — CID 130857124

IUPAC1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1csc(C)c1C
InChIInChI=1S/C10H10OS/c1-4-5-10(11)9-6-12-8(3)7(9)2/h1,6H,5H2,2-3H3
InChIKeyWUWBVBBWAHXVBW-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.57
Rot. Bonds2

About 1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one

1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one (PubChem CID 130857124) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one
PubChem CID130857124
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one
SMILESC#CCC(=O)c1csc(C)c1C
InChIInChI=1S/C10H10OS/c1-4-5-10(11)9-6-12-8(3)7(9)2/h1,6H,5H2,2-3H3
InChIKeyWUWBVBBWAHXVBW-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 52.57
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-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one?
The IUPAC name of 1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one (CID 130857124) is 1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one.
What is the SMILES notation for 1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one?
The canonical SMILES for 1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one is C#CCC(=O)c1csc(C)c1C.
What is the InChIKey of 1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one?
The InChIKey is WUWBVBBWAHXVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c1-4-5-10(11)9-6-12-8(3)7(9)2/h1,6H,5H2,2-3H3.
What are the key properties of 1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one?
1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one has a molecular weight of 178.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylthiophen-3-yl)but-3-yn-1-one is sourced from PubChem (CID 130857124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).