1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one

C14H18OS — CID 114974953

IUPAC1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one
SMILESC=CCCC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C14H18OS/c1-2-3-8-12(15)14-10-11-7-5-4-6-9-13(11)16-14/h2,10H,1,3-9H2
InChIKeyMFLKBQXVIRRQTD-UHFFFAOYSA-N
MW234.36 g/mol
LogP4.17
Rot. Bonds4

About 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one

1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one (PubChem CID 114974953) has the molecular formula C14H18OS and a molecular weight of 234.36 g/mol. Its IUPAC name is 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one.

Molecular Properties

Compound Name1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one
PubChem CID114974953
Molecular FormulaC14H18OS
Molecular Weight234.36 g/mol
Exact Mass234.11
IUPAC Name1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one
SMILESC=CCCC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C14H18OS/c1-2-3-8-12(15)14-10-11-7-5-4-6-9-13(11)16-14/h2,10H,1,3-9H2
InChIKeyMFLKBQXVIRRQTD-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-5-en-1-one
CID 114974846
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
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)hex-4-yn-1-one
CID 115801692
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)pent-4-yn-1-one
CID 114972854
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
4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 25236556
2-ethoxy-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 115782877
3-ethyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentan-1-one
CID 115795153
2-(3,5-dimethylphenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 114963218
2-(4-fluorophenyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 61079517

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one?
The IUPAC name of 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one (CID 114974953) is 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one.
What is the SMILES notation for 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one?
The canonical SMILES for 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one is C=CCCC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one?
The InChIKey is MFLKBQXVIRRQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18OS/c1-2-3-8-12(15)14-10-11-7-5-4-6-9-13(11)16-14/h2,10H,1,3-9H2.
What are the key properties of 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one?
1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one has a molecular weight of 234.36 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)pent-4-en-1-one is sourced from PubChem (CID 114974953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).