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

C13H16OS — CID 114974846

IUPAC1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one
SMILESC=CCCCC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C13H16OS/c1-2-3-4-7-11(14)13-9-10-6-5-8-12(10)15-13/h2,9H,1,3-8H2
InChIKeyLPEGDIKEXRBIHK-UHFFFAOYSA-N
MW220.34 g/mol
LogP3.78
Rot. Bonds5

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

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one (PubChem CID 114974846) has the molecular formula C13H16OS and a molecular weight of 220.34 g/mol. Its IUPAC name is 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one.

Molecular Properties

Compound Name1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one
PubChem CID114974846
Molecular FormulaC13H16OS
Molecular Weight220.34 g/mol
Exact Mass220.09
IUPAC Name1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one
SMILESC=CCCCC(=O)c1cc2c(s1)CCC2
InChIInChI=1S/C13H16OS/c1-2-3-4-7-11(14)13-9-10-6-5-8-12(10)15-13/h2,9H,1,3-8H2
InChIKeyLPEGDIKEXRBIHK-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one
CID 114974953
5,5,5-trifluoro-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115792119
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)pent-4-yn-1-one
CID 114972854
2-amino-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 10657175
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one
CID 115801692
2-cyclopentyl-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanone
CID 114969345
2-ethoxy-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanone
CID 115783007
bis(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 140811828
1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hex-5-en-1-amine
CID 104986647
3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115795153
5-(5,6-dihydro-4H-cyclopenta[b]thiophene-2-carbonylamino)pentanoic acid
CID 62031929
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-5-en-1-one?
The IUPAC name of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one (CID 114974846) is 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one.
What is the SMILES notation for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one?
The canonical SMILES for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one is C=CCCCC(=O)c1cc2c(s1)CCC2.
What is the InChIKey of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one?
The InChIKey is LPEGDIKEXRBIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS/c1-2-3-4-7-11(14)13-9-10-6-5-8-12(10)15-13/h2,9H,1,3-8H2.
What are the key properties of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one?
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one has a molecular weight of 220.34 g/mol, XLogP of 3.78, 5 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-5-en-1-one is sourced from PubChem (CID 114974846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).