4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one

C14H20O2S — CID 103024698

IUPAC4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one
SMILESCOC(C)(C)CCC(=O)c1ccc(SC)cc1
InChIInChI=1S/C14H20O2S/c1-14(2,16-3)10-9-13(15)11-5-7-12(17-4)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyKNWZXFZUXRJHQU-UHFFFAOYSA-N
MW252.38 g/mol
LogP3.80
Rot. Bonds6

About 4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one

4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one (PubChem CID 103024698) has the molecular formula C14H20O2S and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one.

Molecular Properties

Compound Name4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one
PubChem CID103024698
Molecular FormulaC14H20O2S
Molecular Weight252.38 g/mol
Exact Mass252.12
IUPAC Name4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one
SMILESCOC(C)(C)CCC(=O)c1ccc(SC)cc1
InChIInChI=1S/C14H20O2S/c1-14(2,16-3)10-9-13(15)11-5-7-12(17-4)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyKNWZXFZUXRJHQU-UHFFFAOYSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one?
The IUPAC name of 4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one (CID 103024698) is 4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one.
What is the SMILES notation for 4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one?
The canonical SMILES for 4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one is COC(C)(C)CCC(=O)c1ccc(SC)cc1.
What is the InChIKey of 4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one?
The InChIKey is KNWZXFZUXRJHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2S/c1-14(2,16-3)10-9-13(15)11-5-7-12(17-4)8-6-11/h5-8H,9-10H2,1-4H3.
What are the key properties of 4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one?
4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one has a molecular weight of 252.38 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-4-methyl-1-(4-methylsulfanylphenyl)pentan-1-one is sourced from PubChem (CID 103024698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).