1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone

C18H20OS — CID 123808570

IUPAC1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone
SMILESCSc1ccc(-c2c(C)cc(C)cc2C)cc1C(C)=O
InChIInChI=1S/C18H20OS/c1-11-8-12(2)18(13(3)9-11)15-6-7-17(20-5)16(10-15)14(4)19/h6-10H,1-5H3
InChIKeyFIOFRDVFIAYRNS-UHFFFAOYSA-N
MW284.42 g/mol
LogP5.20
Rot. Bonds3

About 1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone

1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone (PubChem CID 123808570) has the molecular formula C18H20OS and a molecular weight of 284.42 g/mol. Its IUPAC name is 1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone
PubChem CID123808570
Molecular FormulaC18H20OS
Molecular Weight284.42 g/mol
Exact Mass284.12
IUPAC Name1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone
SMILESCSc1ccc(-c2c(C)cc(C)cc2C)cc1C(C)=O
InChIInChI=1S/C18H20OS/c1-11-8-12(2)18(13(3)9-11)15-6-7-17(20-5)16(10-15)14(4)19/h6-10H,1-5H3
InChIKeyFIOFRDVFIAYRNS-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.42
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone?
The IUPAC name of 1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone (CID 123808570) is 1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone?
The canonical SMILES for 1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone is CSc1ccc(-c2c(C)cc(C)cc2C)cc1C(C)=O.
What is the InChIKey of 1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone?
The InChIKey is FIOFRDVFIAYRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20OS/c1-11-8-12(2)18(13(3)9-11)15-6-7-17(20-5)16(10-15)14(4)19/h6-10H,1-5H3.
What are the key properties of 1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone?
1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone has a molecular weight of 284.42 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methylsulfanyl-5-(2,4,6-trimethylphenyl)phenyl]ethanone is sourced from PubChem (CID 123808570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).