3-(1-benzothiophen-7-yl)cyclohexan-1-one

C14H14OS — CID 81146435

IUPAC3-(1-benzothiophen-7-yl)cyclohexan-1-one
SMILESO=C1CCCC(c2cccc3ccsc23)C1
InChIInChI=1S/C14H14OS/c15-12-5-1-4-11(9-12)13-6-2-3-10-7-8-16-14(10)13/h2-3,6-8,11H,1,4-5,9H2
InChIKeyIRYZPDKDZPFOCL-UHFFFAOYSA-N
MW230.33 g/mol
LogP4.13
Rot. Bonds1

About 3-(1-benzothiophen-7-yl)cyclohexan-1-one

3-(1-benzothiophen-7-yl)cyclohexan-1-one (PubChem CID 81146435) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is 3-(1-benzothiophen-7-yl)cyclohexan-1-one.

Molecular Properties

Compound Name3-(1-benzothiophen-7-yl)cyclohexan-1-one
PubChem CID81146435
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC Name3-(1-benzothiophen-7-yl)cyclohexan-1-one
SMILESO=C1CCCC(c2cccc3ccsc23)C1
InChIInChI=1S/C14H14OS/c15-12-5-1-4-11(9-12)13-6-2-3-10-7-8-16-14(10)13/h2-3,6-8,11H,1,4-5,9H2
InChIKeyIRYZPDKDZPFOCL-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Acetylbenzothiophene
CID 89805
3-Acetylbenzothiophene
CID 14316
2-Acetyl-3-methylbenzo[b]thiophene
CID 519603
1-Benzothiophen-2-yl(naphthalen-1-yl)methanone
CID 64428131
2-Acetyldibenzothiophene
CID 312027
1-Benzothiophen-3-yl(naphthalen-1-yl)methanone
CID 43161871
3-Benzo[b]thiophen-2-yl-cyclohex-2-enone
CID 24747233
1-(1-Benzothiophen-5-yl)ethan-1-one
CID 14358678
3-(1-Benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one
CID 24747224
(5R)-3-(1-benzothiophen-2-yl)-5-(4-fluorophenyl)cyclohex-2-en-1-one
CID 44144011
(5R)-3-dibenzothiophen-4-yl-5-(4-fluorophenyl)cyclohex-2-en-1-one
CID 44144015
(E)-1-(1-benzothiophen-3-yl)-3-phenylprop-2-en-1-one
CID 146011103

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-7-yl)cyclohexan-1-one?
The IUPAC name of 3-(1-benzothiophen-7-yl)cyclohexan-1-one (CID 81146435) is 3-(1-benzothiophen-7-yl)cyclohexan-1-one.
What is the SMILES notation for 3-(1-benzothiophen-7-yl)cyclohexan-1-one?
The canonical SMILES for 3-(1-benzothiophen-7-yl)cyclohexan-1-one is O=C1CCCC(c2cccc3ccsc23)C1.
What is the InChIKey of 3-(1-benzothiophen-7-yl)cyclohexan-1-one?
The InChIKey is IRYZPDKDZPFOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS/c15-12-5-1-4-11(9-12)13-6-2-3-10-7-8-16-14(10)13/h2-3,6-8,11H,1,4-5,9H2.
What are the key properties of 3-(1-benzothiophen-7-yl)cyclohexan-1-one?
3-(1-benzothiophen-7-yl)cyclohexan-1-one has a molecular weight of 230.33 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-7-yl)cyclohexan-1-one is sourced from PubChem (CID 81146435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).