1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one

C18H22OS — CID 114965584

IUPAC1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one
SMILESO=C(CCC1CCCCC1)Cc1csc2ccccc12
InChIInChI=1S/C18H22OS/c19-16(11-10-14-6-2-1-3-7-14)12-15-13-20-18-9-5-4-8-17(15)18/h4-5,8-9,13-14H,1-3,6-7,10-12H2
InChIKeyZQAXWYHRDIVTTR-UHFFFAOYSA-N
MW286.44 g/mol
LogP5.37
Rot. Bonds5

About 1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one

1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one (PubChem CID 114965584) has the molecular formula C18H22OS and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one.

Molecular Properties

Compound Name1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one
PubChem CID114965584
Molecular FormulaC18H22OS
Molecular Weight286.44 g/mol
Exact Mass286.14
IUPAC Name1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one
SMILESO=C(CCC1CCCCC1)Cc1csc2ccccc12
InChIInChI=1S/C18H22OS/c19-16(11-10-14-6-2-1-3-7-14)12-15-13-20-18-9-5-4-8-17(15)18/h4-5,8-9,13-14H,1-3,6-7,10-12H2
InChIKeyZQAXWYHRDIVTTR-UHFFFAOYSA-N
XLogP5.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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

2-(1-benzothiophen-3-yl)-1-cyclooctylethanone
CID 80602136
N-(1-benzothiophen-3-ylmethyl)-1-cyclohexylmethanamine
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1-(2-bromophenyl)-4-cyclohexylbutan-2-one
CID 114962504
1-(azepan-2-yl)-2-(1-benzothiophen-3-yl)ethanone
CID 116582553
[10-(3-cyclohexylpropanoyloxy)anthracen-9-yl] 3-cyclohexylpropanoate
CID 145382727
2-(1-benzothiophen-3-yl)-1-(thiolan-2-yl)ethanone
CID 80621447
N-[2-(1-benzothiophen-3-yl)ethyl]cyclohexanecarboxamide
CID 87005605
3-(1-benzothiophen-3-ylmethyl)cyclohexan-1-ol
CID 64516278
1-(1-benzothiophen-3-yl)-4-ethoxybutan-2-one
CID 105084973
1-(1-benzothiophen-3-yl)-3-methyl-3-piperidin-1-ylbutan-2-one
CID 79051561
4-cyclopentyl-1-thiophen-3-ylbutan-2-one
CID 61055455
N-(1-benzothiophen-3-ylmethyl)cycloheptanamine
CID 55199785

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one?
The IUPAC name of 1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one (CID 114965584) is 1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one.
What is the SMILES notation for 1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one?
The canonical SMILES for 1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one is O=C(CCC1CCCCC1)Cc1csc2ccccc12.
What is the InChIKey of 1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one?
The InChIKey is ZQAXWYHRDIVTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22OS/c19-16(11-10-14-6-2-1-3-7-14)12-15-13-20-18-9-5-4-8-17(15)18/h4-5,8-9,13-14H,1-3,6-7,10-12H2.
What are the key properties of 1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one?
1-(1-benzothiophen-3-yl)-4-cyclohexylbutan-2-one has a molecular weight of 286.44 g/mol, XLogP of 5.37, 5 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)-4-cyclohexylbutan-2-one is sourced from PubChem (CID 114965584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).