4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one

C15H20O2S — CID 14664946

IUPAC4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one
SMILESC=CC(CSc1ccc(C)cc1)(CC(C)=O)OC
InChIInChI=1S/C15H20O2S/c1-5-15(17-4,10-13(3)16)11-18-14-8-6-12(2)7-9-14/h5-9H,1,10-11H2,2-4H3
InChIKeyGFIBMWGXFPHKRD-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.64
Rot. Bonds7

About 4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one

4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one (PubChem CID 14664946) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one.

Molecular Properties

Compound Name4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one
PubChem CID14664946
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one
SMILESC=CC(CSc1ccc(C)cc1)(CC(C)=O)OC
InChIInChI=1S/C15H20O2S/c1-5-15(17-4,10-13(3)16)11-18-14-8-6-12(2)7-9-14/h5-9H,1,10-11H2,2-4H3
InChIKeyGFIBMWGXFPHKRD-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one with MolForge

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

Launch Full Analysis

Related Compounds

(4-Methylphenylthio)acetone
CID 2779874
4-(p-Tolylthio)butan-2-one
CID 11458233
5-p-Tolylthio-4-methoxypentan-2-one
CID 13353868
3-P-Tolylsulfanyl-pentane-2,4-dione
CID 822825
S-(4-methylphenyl) 3-oxobutanethioate
CID 12354266
1-(p-Tolylsulfinyl)-pentan-2-one
CID 12729196
2-Methylene-3-methoxy-4-(p-tolylthio)butanal
CID 13928112
2,2-Dimethyl-3-methoxy-4-p-tolylthiopent-4-enal
CID 15627209
4,6-Dimethoxy-7-(4-tolylthio)heptan-2-one
CID 15811974
Methyl 2,2-dimethyl-3-methoxy-4-(p-tolyl-thio)butanoate
CID 15833858
(2S)-2-(4-methylphenyl)sulfanylcyclobutan-1-one
CID 129404634
Dimethyl 2-acetyl-3-[(4-methylbenzenesulfonyl)-methyl]maleate
CID 129754977

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one?
The IUPAC name of 4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one (CID 14664946) is 4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one.
What is the SMILES notation for 4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one?
The canonical SMILES for 4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one is C=CC(CSc1ccc(C)cc1)(CC(C)=O)OC.
What is the InChIKey of 4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one?
The InChIKey is GFIBMWGXFPHKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S/c1-5-15(17-4,10-13(3)16)11-18-14-8-6-12(2)7-9-14/h5-9H,1,10-11H2,2-4H3.
What are the key properties of 4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one?
4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one has a molecular weight of 264.39 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-[(4-methylphenyl)sulfanylmethyl]hex-5-en-2-one is sourced from PubChem (CID 14664946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).