1-(1-benzothiophen-3-yl)oct-7-en-1-one

C16H18OS — CID 107011236

IUPAC1-(1-benzothiophen-3-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1csc2ccccc12
InChIInChI=1S/C16H18OS/c1-2-3-4-5-6-10-15(17)14-12-18-16-11-8-7-9-13(14)16/h2,7-9,11-12H,1,3-6,10H2
InChIKeyFLDOTIGMXPKEKG-UHFFFAOYSA-N
MW258.39 g/mol
LogP5.22
Rot. Bonds7

About 1-(1-benzothiophen-3-yl)oct-7-en-1-one

1-(1-benzothiophen-3-yl)oct-7-en-1-one (PubChem CID 107011236) has the molecular formula C16H18OS and a molecular weight of 258.39 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)oct-7-en-1-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)oct-7-en-1-one
PubChem CID107011236
Molecular FormulaC16H18OS
Molecular Weight258.39 g/mol
Exact Mass258.11
IUPAC Name1-(1-benzothiophen-3-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)c1csc2ccccc12
InChIInChI=1S/C16H18OS/c1-2-3-4-5-6-10-15(17)14-12-18-16-11-8-7-9-13(14)16/h2,7-9,11-12H,1,3-6,10H2
InChIKeyFLDOTIGMXPKEKG-UHFFFAOYSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.39
LogP ≤ 55.22
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-(1-benzothiophen-3-yl)-5-bromopentan-1-one
CID 146011096
1-(2-aminophenyl)oct-7-en-1-one
CID 107008243
1-(1-benzothiophen-3-yl)-4-[di(propan-2-yl)amino]butan-1-one
CID 3046056
1-(1-benzothiophen-3-yl)oct-7-en-1-ol
CID 107012182
1-(1-benzothiophen-3-yl)-4-piperidin-1-ylbutan-1-one
CID 3046060
1-(4-methylthiophen-3-yl)oct-7-en-1-one
CID 107008331
1-[2-(2-aminoethyl)phenyl]oct-7-en-1-one
CID 107010889
4-(1-benzothiophen-3-yl)-2,4-dioxobutanoic acid
CID 510857
1-(2,3-dimethylphenyl)oct-7-en-1-one
CID 107011226
1-(1-benzothiophen-3-yl)hex-5-en-1-ol
CID 115804490
1-(2-methoxyphenyl)hept-6-en-1-one
CID 159355856
CID 10950068
CID 10950068

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)oct-7-en-1-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)oct-7-en-1-one (CID 107011236) is 1-(1-benzothiophen-3-yl)oct-7-en-1-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)oct-7-en-1-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)oct-7-en-1-one is C=CCCCCCC(=O)c1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)oct-7-en-1-one?
The InChIKey is FLDOTIGMXPKEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18OS/c1-2-3-4-5-6-10-15(17)14-12-18-16-11-8-7-9-13(14)16/h2,7-9,11-12H,1,3-6,10H2.
What are the key properties of 1-(1-benzothiophen-3-yl)oct-7-en-1-one?
1-(1-benzothiophen-3-yl)oct-7-en-1-one has a molecular weight of 258.39 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzothiophen-3-yl)oct-7-en-1-one is sourced from PubChem (CID 107011236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).