2-(1-benzothiophen-3-yl)-1-cyclooctylethanone

C18H22OS — CID 80602136

IUPAC2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
SMILESO=C(Cc1csc2ccccc12)C1CCCCCCC1
InChIInChI=1S/C18H22OS/c19-17(14-8-4-2-1-3-5-9-14)12-15-13-20-18-11-7-6-10-16(15)18/h6-7,10-11,13-14H,1-5,8-9,12H2
InChIKeyMZDDUOKJTWAJQC-UHFFFAOYSA-N
MW286.44 g/mol
LogP5.37
Rot. Bonds3

About 2-(1-benzothiophen-3-yl)-1-cyclooctylethanone

2-(1-benzothiophen-3-yl)-1-cyclooctylethanone (PubChem CID 80602136) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 2-(1-benzothiophen-3-yl)-1-cyclooctylethanone.

Molecular Properties

Compound Name2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
PubChem CID80602136
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
SMILESO=C(Cc1csc2ccccc12)C1CCCCCCC1
InChIInChI=1S/C18H22OS/c19-17(14-8-4-2-1-3-5-9-14)12-15-13-20-18-11-7-6-10-16(15)18/h6-7,10-11,13-14H,1-5,8-9,12H2
InChIKeyMZDDUOKJTWAJQC-UHFFFAOYSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500286.44
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone
CID 116582553
2-(1-benzothiophen-3-yl)-1-(thiolan-2-yl)ethanone
CID 80621447
1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one
CID 114965584
2-(1-benzothiophen-3-yl)-1-(3-ethylcyclopentyl)ethanone
CID 65409096
N-[2-(1-benzothiophen-3-yl)ethyl]cyclohexanecarboxamide
CID 87005605
N-(1-benzothiophen-3-ylmethyl)-1-cyclohexylmethanamine
CID 55198456
1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one
CID 79051561
N-(1-benzothiophen-3-ylmethyl)cycloheptanamine
CID 55199785
1-[2-(1-benzothiophen-3-yl)ethyl]-3-cyclohexylurea
CID 112831578
2-(2-chlorophenyl)-1-cycloheptylethanone
CID 55091340
2-(1-benzothiophen-3-yl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 22418285
1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol
CID 114338668

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-3-yl)-1-cyclooctylethanone?
The IUPAC name of 2-(1-benzothiophen-3-yl)-1-cyclooctylethanone (CID 80602136) is 2-(1-benzothiophen-3-yl)-1-cyclooctylethanone.
What is the SMILES notation for 2-(1-benzothiophen-3-yl)-1-cyclooctylethanone?
The canonical SMILES for 2-(1-benzothiophen-3-yl)-1-cyclooctylethanone is O=C(Cc1csc2ccccc12)C1CCCCCCC1.
What is the InChIKey of 2-(1-benzothiophen-3-yl)-1-cyclooctylethanone?
The InChIKey is MZDDUOKJTWAJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS/c19-17(14-8-4-2-1-3-5-9-14)12-15-13-20-18-11-7-6-10-16(15)18/h6-7,10-11,13-14H,1-5,8-9,12H2.
What are the key properties of 2-(1-benzothiophen-3-yl)-1-cyclooctylethanone?
2-(1-benzothiophen-3-yl)-1-cyclooctylethanone has a molecular weight of 286.44 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-3-yl)-1-cyclooctylethanone is sourced from PubChem (CID 80602136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).