3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one

C16H16OS — CID 24747224

IUPAC3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(c2cc3ccccc3s2)C1
InChIInChI=1S/C16H16OS/c1-16(2)9-12(7-13(17)10-16)15-8-11-5-3-4-6-14(11)18-15/h3-8H,9-10H2,1-2H3
InChIKeyGUUAZVZMOMYUTC-UHFFFAOYSA-N
MW256.37 g/mol
LogP4.67
Rot. Bonds1

About 3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one

3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 24747224) has the molecular formula C16H16OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one
PubChem CID24747224
Molecular FormulaC16H16OS
Molecular Weight256.37 g/mol
Exact Mass256.09
IUPAC Name3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one
SMILESCC1(C)CC(=O)C=C(c2cc3ccccc3s2)C1
InChIInChI=1S/C16H16OS/c1-16(2)9-12(7-13(17)10-16)15-8-11-5-3-4-6-14(11)18-15/h3-8H,9-10H2,1-2H3
InChIKeyGUUAZVZMOMYUTC-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 54.67
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)-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one (CID 24747224) is 3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C=C(c2cc3ccccc3s2)C1.
What is the InChIKey of 3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is GUUAZVZMOMYUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16OS/c1-16(2)9-12(7-13(17)10-16)15-8-11-5-3-4-6-14(11)18-15/h3-8H,9-10H2,1-2H3.
What are the key properties of 3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one?
3-(1-benzothiophen-2-yl)-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 256.37 g/mol, XLogP of 4.67, 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)-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 24747224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).