2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone

C17H22O2S — CID 79922179

IUPAC2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
SMILESCc1ccc(SCC(=O)C2CCOC3(CCC3)C2)cc1
InChIInChI=1S/C17H22O2S/c1-13-3-5-15(6-4-13)20-12-16(18)14-7-10-19-17(11-14)8-2-9-17/h3-6,14H,2,7-12H2,1H3
InChIKeyMGNNFBLKGGGPOV-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.01
Rot. Bonds4

About 2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone

2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone (PubChem CID 79922179) has the molecular formula C17H22O2S and a molecular weight of 290.43 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
PubChem CID79922179
Molecular FormulaC17H22O2S
Molecular Weight290.43 g/mol
Exact Mass290.13
IUPAC Name2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone
SMILESCc1ccc(SCC(=O)C2CCOC3(CCC3)C2)cc1
InChIInChI=1S/C17H22O2S/c1-13-3-5-15(6-4-13)20-12-16(18)14-7-10-19-17(11-14)8-2-9-17/h3-6,14H,2,7-12H2,1H3
InChIKeyMGNNFBLKGGGPOV-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone (CID 79922179) is 2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone is Cc1ccc(SCC(=O)C2CCOC3(CCC3)C2)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone?
The InChIKey is MGNNFBLKGGGPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2S/c1-13-3-5-15(6-4-13)20-12-16(18)14-7-10-19-17(11-14)8-2-9-17/h3-6,14H,2,7-12H2,1H3.
What are the key properties of 2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone?
2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone has a molecular weight of 290.43 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-1-(5-oxaspiro[3.5]nonan-8-yl)ethanone is sourced from PubChem (CID 79922179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).