2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol

C16H20O3S — CID 42604470

IUPAC2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol
SMILESO=S1(=O)C(CCC2CCCCC2)=Cc2ccc(O)cc21
InChIInChI=1S/C16H20O3S/c17-14-8-7-13-10-15(20(18,19)16(13)11-14)9-6-12-4-2-1-3-5-12/h7-8,10-12,17H,1-6,9H2
InChIKeyZLSHNIDXKFJTRO-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.88
Rot. Bonds3

About 2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol

2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol (PubChem CID 42604470) has the molecular formula C16H20O3S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol.

Molecular Properties

Compound Name2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol
PubChem CID42604470
Molecular FormulaC16H20O3S
Molecular Weight292.40 g/mol
Exact Mass292.11
IUPAC Name2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol
SMILESO=S1(=O)C(CCC2CCCCC2)=Cc2ccc(O)cc21
InChIInChI=1S/C16H20O3S/c17-14-8-7-13-10-15(20(18,19)16(13)11-14)9-6-12-4-2-1-3-5-12/h7-8,10-12,17H,1-6,9H2
InChIKeyZLSHNIDXKFJTRO-UHFFFAOYSA-N
XLogP3.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol?
The IUPAC name of 2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol (CID 42604470) is 2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol.
What is the SMILES notation for 2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol?
The canonical SMILES for 2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol is O=S1(=O)C(CCC2CCCCC2)=Cc2ccc(O)cc21.
What is the InChIKey of 2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol?
The InChIKey is ZLSHNIDXKFJTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3S/c17-14-8-7-13-10-15(20(18,19)16(13)11-14)9-6-12-4-2-1-3-5-12/h7-8,10-12,17H,1-6,9H2.
What are the key properties of 2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol?
2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol has a molecular weight of 292.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethyl)-1,1-dioxo-1-benzothiophen-6-ol is sourced from PubChem (CID 42604470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).