2-(1-benzothiophen-7-yl)cycloheptan-1-one

C15H16OS — CID 81146705

IUPAC2-(1-benzothiophen-7-yl)cycloheptan-1-one
SMILESO=C1CCCCCC1c1cccc2ccsc12
InChIInChI=1S/C15H16OS/c16-14-8-3-1-2-6-12(14)13-7-4-5-11-9-10-17-15(11)13/h4-5,7,9-10,12H,1-3,6,8H2
InChIKeyMCYWKIGLIWUVFD-UHFFFAOYSA-N
MW244.36 g/mol
LogP4.52
Rot. Bonds1

About 2-(1-benzothiophen-7-yl)cycloheptan-1-one

2-(1-benzothiophen-7-yl)cycloheptan-1-one (PubChem CID 81146705) has the molecular formula C15H16OS and a molecular weight of 244.36 g/mol. Its IUPAC name is 2-(1-benzothiophen-7-yl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(1-benzothiophen-7-yl)cycloheptan-1-one
PubChem CID81146705
Molecular FormulaC15H16OS
Molecular Weight244.36 g/mol
Exact Mass244.09
IUPAC Name2-(1-benzothiophen-7-yl)cycloheptan-1-one
SMILESO=C1CCCCCC1c1cccc2ccsc12
InChIInChI=1S/C15H16OS/c16-14-8-3-1-2-6-12(14)13-7-4-5-11-9-10-17-15(11)13/h4-5,7,9-10,12H,1-3,6,8H2
InChIKeyMCYWKIGLIWUVFD-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzothiophen-7-yl)cycloheptan-1-one?
The IUPAC name of 2-(1-benzothiophen-7-yl)cycloheptan-1-one (CID 81146705) is 2-(1-benzothiophen-7-yl)cycloheptan-1-one.
What is the SMILES notation for 2-(1-benzothiophen-7-yl)cycloheptan-1-one?
The canonical SMILES for 2-(1-benzothiophen-7-yl)cycloheptan-1-one is O=C1CCCCCC1c1cccc2ccsc12.
What is the InChIKey of 2-(1-benzothiophen-7-yl)cycloheptan-1-one?
The InChIKey is MCYWKIGLIWUVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16OS/c16-14-8-3-1-2-6-12(14)13-7-4-5-11-9-10-17-15(11)13/h4-5,7,9-10,12H,1-3,6,8H2.
What are the key properties of 2-(1-benzothiophen-7-yl)cycloheptan-1-one?
2-(1-benzothiophen-7-yl)cycloheptan-1-one has a molecular weight of 244.36 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzothiophen-7-yl)cycloheptan-1-one is sourced from PubChem (CID 81146705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).