4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one

C13H18O2S — CID 13353868

IUPAC4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one
SMILESCOC(CSc1ccc(C)cc1)CC(C)=O
InChIInChI=1S/C13H18O2S/c1-10-4-6-13(7-5-10)16-9-12(15-3)8-11(2)14/h4-7,12H,8-9H2,1-3H3
InChIKeyOGZHGSKPHLCFRL-UHFFFAOYSA-N
MW238.35 g/mol
LogP3.08
Rot. Bonds6

About 4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one

4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one (PubChem CID 13353868) has the molecular formula C13H18O2S and a molecular weight of 238.35 g/mol. Its IUPAC name is 4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one.

Molecular Properties

Compound Name4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one
PubChem CID13353868
Molecular FormulaC13H18O2S
Molecular Weight238.35 g/mol
Exact Mass238.10
IUPAC Name4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one
SMILESCOC(CSc1ccc(C)cc1)CC(C)=O
InChIInChI=1S/C13H18O2S/c1-10-4-6-13(7-5-10)16-9-12(15-3)8-11(2)14/h4-7,12H,8-9H2,1-3H3
InChIKeyOGZHGSKPHLCFRL-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one?
The IUPAC name of 4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one (CID 13353868) is 4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one.
What is the SMILES notation for 4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one?
The canonical SMILES for 4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one is COC(CSc1ccc(C)cc1)CC(C)=O.
What is the InChIKey of 4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one?
The InChIKey is OGZHGSKPHLCFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2S/c1-10-4-6-13(7-5-10)16-9-12(15-3)8-11(2)14/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one?
4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one has a molecular weight of 238.35 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-(4-methylphenyl)sulfanylpentan-2-one is sourced from PubChem (CID 13353868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).