1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one

C13H14OS — CID 115801692

IUPAC1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C13H14OS/c1-2-3-4-7-11(14)13-9-10-6-5-8-12(10)15-13/h9H,4-8H2,1H3
InChIKeyJHZSAJQQFGSLLW-UHFFFAOYSA-N
MW218.32 g/mol
LogP3.22
Rot. Bonds3

About 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one (PubChem CID 115801692) has the molecular formula C13H14OS and a molecular weight of 218.32 g/mol. Its IUPAC name is 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one
PubChem CID115801692
Molecular FormulaC13H14OS
Molecular Weight218.32 g/mol
Exact Mass218.08
IUPAC Name1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C13H14OS/c1-2-3-4-7-11(14)13-9-10-6-5-8-12(10)15-13/h9H,4-8H2,1H3
InChIKeyJHZSAJQQFGSLLW-UHFFFAOYSA-N
XLogP3.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
LogP ≤ 53.22
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

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)pent-4-yn-1-one
CID 114972854
1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one
CID 114974953
2-ethoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115782877
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one
CID 114974846
2-ethoxy-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 115783007
2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175
5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115792119
2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 114963218
2-cyclopentyl-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 114969345
3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115795153
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
N-ethyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 39903793

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one?
The IUPAC name of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one (CID 115801692) is 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one.
What is the SMILES notation for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one?
The canonical SMILES for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one is CC#CCCC(=O)c1cc2c(s1)CCC2.
What is the InChIKey of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one?
The InChIKey is JHZSAJQQFGSLLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14OS/c1-2-3-4-7-11(14)13-9-10-6-5-8-12(10)15-13/h9H,4-8H2,1H3.
What are the key properties of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one?
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one has a molecular weight of 218.32 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one is sourced from PubChem (CID 115801692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).