1-thiophen-2-ylnon-3-yn-1-one

C13H16OS — CID 10798977

IUPAC1-thiophen-2-ylnon-3-yn-1-one
SMILESCCCCCC#CCC(=O)c1cccs1
InChIInChI=1S/C13H16OS/c1-2-3-4-5-6-7-9-12(14)13-10-8-11-15-13/h8,10-11H,2-5,9H2,1H3
InChIKeyQUIJOEOSRCKIMH-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.90
Rot. Bonds5

About 1-thiophen-2-ylnon-3-yn-1-one

1-thiophen-2-ylnon-3-yn-1-one (PubChem CID 10798977) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-thiophen-2-ylnon-3-yn-1-one.

Molecular Properties

Compound Name1-thiophen-2-ylnon-3-yn-1-one
PubChem CID10798977
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name1-thiophen-2-ylnon-3-yn-1-one
SMILESCCCCCC#CCC(=O)c1cccs1
InChIInChI=1S/C13H16OS/c1-2-3-4-5-6-7-9-12(14)13-10-8-11-15-13/h8,10-11H,2-5,9H2,1H3
InChIKeyQUIJOEOSRCKIMH-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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1-thiophen-2-yloctadec-9-en-1-one
CID 66809162
heptyl thiophene-2-carboxylate
CID 574115
N-octyl-N-(thiophene-2-carbonyl)thiophene-2-carboxamide
CID 91704679
N-heptyl-N-octylthiophene-2-carboxamide
CID 532904
2-(thiophene-2-carbonyl)hexanoic acid
CID 69343472
2,3-dibutyl-1,4-dithiophen-2-ylbutane-1,4-dione
CID 3628681
4-(2-propoxyethoxy)-1-thiophen-2-ylbutan-1-one
CID 63686952
N-butyl-N-methyl-5-oxo-5-thiophen-2-ylpentanamide
CID 110298043
2-(2-butyl-1,3-benzodithiol-2-yl)-1-thiophen-2-ylethanone
CID 12652370

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-ylnon-3-yn-1-one?
The IUPAC name of 1-thiophen-2-ylnon-3-yn-1-one (CID 10798977) is 1-thiophen-2-ylnon-3-yn-1-one.
What is the SMILES notation for 1-thiophen-2-ylnon-3-yn-1-one?
The canonical SMILES for 1-thiophen-2-ylnon-3-yn-1-one is CCCCCC#CCC(=O)c1cccs1.
What is the InChIKey of 1-thiophen-2-ylnon-3-yn-1-one?
The InChIKey is QUIJOEOSRCKIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-2-3-4-5-6-7-9-12(14)13-10-8-11-15-13/h8,10-11H,2-5,9H2,1H3.
What are the key properties of 1-thiophen-2-ylnon-3-yn-1-one?
1-thiophen-2-ylnon-3-yn-1-one has a molecular weight of 220.34 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-ylnon-3-yn-1-one is sourced from PubChem (CID 10798977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).