3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one

C14H12OS — CID 24747233

IUPAC3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(c2cc3ccccc3s2)CCC1
InChIInChI=1S/C14H12OS/c15-12-6-3-5-10(8-12)14-9-11-4-1-2-7-13(11)16-14/h1-2,4,7-9H,3,5-6H2
InChIKeyLWILRPPHUQUPJH-UHFFFAOYSA-N
MW228.32 g/mol
LogP4.04
Rot. Bonds1

About 3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one

3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one (PubChem CID 24747233) has the molecular formula C14H12OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one
PubChem CID24747233
Molecular FormulaC14H12OS
Molecular Weight228.32 g/mol
Exact Mass228.06
IUPAC Name3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one
SMILESO=C1C=C(c2cc3ccccc3s2)CCC1
InChIInChI=1S/C14H12OS/c15-12-6-3-5-10(8-12)14-9-11-4-1-2-7-13(11)16-14/h1-2,4,7-9H,3,5-6H2
InChIKeyLWILRPPHUQUPJH-UHFFFAOYSA-N
XLogP4.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one?
The IUPAC name of 3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one (CID 24747233) is 3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one?
The canonical SMILES for 3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one is O=C1C=C(c2cc3ccccc3s2)CCC1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one?
The InChIKey is LWILRPPHUQUPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12OS/c15-12-6-3-5-10(8-12)14-9-11-4-1-2-7-13(11)16-14/h1-2,4,7-9H,3,5-6H2.
What are the key properties of 3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one?
3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one has a molecular weight of 228.32 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-yl)cyclohex-2-en-1-one is sourced from PubChem (CID 24747233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).