1-(5-methylthiophen-2-yl)pent-3-yn-1-one

C10H10OS — CID 114964957

IUPAC1-(5-methylthiophen-2-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccc(C)s1
InChIInChI=1S/C10H10OS/c1-3-4-5-9(11)10-7-6-8(2)12-10/h6-7H,5H2,1-2H3
InChIKeyHXHSPOWCJAHRFF-UHFFFAOYSA-N
MW178.26 g/mol
LogP2.65
Rot. Bonds2

About 1-(5-methylthiophen-2-yl)pent-3-yn-1-one

1-(5-methylthiophen-2-yl)pent-3-yn-1-one (PubChem CID 114964957) has the molecular formula C10H10OS and a molecular weight of 178.26 g/mol. Its IUPAC name is 1-(5-methylthiophen-2-yl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(5-methylthiophen-2-yl)pent-3-yn-1-one
PubChem CID114964957
Molecular FormulaC10H10OS
Molecular Weight178.26 g/mol
Exact Mass178.05
IUPAC Name1-(5-methylthiophen-2-yl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccc(C)s1
InChIInChI=1S/C10H10OS/c1-3-4-5-9(11)10-7-6-8(2)12-10/h6-7H,5H2,1-2H3
InChIKeyHXHSPOWCJAHRFF-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-(5-methylthiophen-2-yl)butan-1-one
CID 11819730
5-(5-methylthiophen-2-yl)-5-oxopentanoic acid
CID 2760078
6-(5-methylthiophen-2-yl)-6-oxohexanoic acid
CID 43446803
3,3-dimethoxy-1-(5-methylthiophen-2-yl)propan-1-one
CID 115480651
2-(1-methylcyclopropyl)-1-(5-methylthiophen-2-yl)ethanone
CID 131151079
1-(3-chlorothiophen-2-yl)pent-3-yn-1-one
CID 114964884
4-amino-1-(5-methylthiophen-2-yl)pentan-1-one
CID 116571604
2-[(E)-1,2-difluoro-2-(5-methylthiophen-2-yl)ethenyl]-5-methylthiophene
CID 10912143
2-[methyl(3-methylbutyl)amino]-1-(5-methylthiophen-2-yl)ethanone
CID 61429349
2-(4-methylphenoxy)-1-(5-methylthiophen-2-yl)ethanone
CID 43612207
2-(azetidin-3-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 116582234
4-methoxy-4-methyl-1-(5-methylthiophen-2-yl)pentan-1-one
CID 103024423

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylthiophen-2-yl)pent-3-yn-1-one?
The IUPAC name of 1-(5-methylthiophen-2-yl)pent-3-yn-1-one (CID 114964957) is 1-(5-methylthiophen-2-yl)pent-3-yn-1-one.
What is the SMILES notation for 1-(5-methylthiophen-2-yl)pent-3-yn-1-one?
The canonical SMILES for 1-(5-methylthiophen-2-yl)pent-3-yn-1-one is CC#CCC(=O)c1ccc(C)s1.
What is the InChIKey of 1-(5-methylthiophen-2-yl)pent-3-yn-1-one?
The InChIKey is HXHSPOWCJAHRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10OS/c1-3-4-5-9(11)10-7-6-8(2)12-10/h6-7H,5H2,1-2H3.
What are the key properties of 1-(5-methylthiophen-2-yl)pent-3-yn-1-one?
1-(5-methylthiophen-2-yl)pent-3-yn-1-one has a molecular weight of 178.26 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylthiophen-2-yl)pent-3-yn-1-one is sourced from PubChem (CID 114964957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).