2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

C17H23NO2S — CID 63763939

IUPAC2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCc1ccc(C)c(SCC(=O)N2C3CCC2CC(O)C3)c1
InChIInChI=1S/C17H23NO2S/c1-11-3-4-12(2)16(7-11)21-10-17(20)18-13-5-6-14(18)9-15(19)8-13/h3-4,7,13-15,19H,5-6,8-10H2,1-2H3
InChIKeyHLNCMLNLRUWWPD-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.91
Rot. Bonds3

About 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone

2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 63763939) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID63763939
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCc1ccc(C)c(SCC(=O)N2C3CCC2CC(O)C3)c1
InChIInChI=1S/C17H23NO2S/c1-11-3-4-12(2)16(7-11)21-10-17(20)18-13-5-6-14(18)9-15(19)8-13/h3-4,7,13-15,19H,5-6,8-10H2,1-2H3
InChIKeyHLNCMLNLRUWWPD-UHFFFAOYSA-N
XLogP2.91
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone (CID 63763939) is 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is Cc1ccc(C)c(SCC(=O)N2C3CCC2CC(O)C3)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is HLNCMLNLRUWWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-11-3-4-12(2)16(7-11)21-10-17(20)18-13-5-6-14(18)9-15(19)8-13/h3-4,7,13-15,19H,5-6,8-10H2,1-2H3.
What are the key properties of 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone?
2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 305.44 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)sulfanyl-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 63763939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).