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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Related Compounds

2-chloro-5-(2,4,6-trimethylphenyl)benzoic acid
CID 54912541
3-acetyl-4-methylsulfanylbenzoic acid
CID 22745163
2-chloro-5-(2-fluoro-4,6-dimethylphenyl)benzoic acid
CID 106882164
1-(2-methylsulfanyl-5-nitrophenyl)ethanone
CID 607341
1-(3-methyl-4-methylsulfanylphenyl)ethanone
CID 70350820
2-(3,4-diethylphenyl)-1,3,5-trimethylbenzene
CID 91665788
2-fluoro-5-(2-methoxy-4,6-dimethylphenyl)benzoic acid
CID 106681041
5-(2,4,6-trimethylphenyl)-2-[4-(2,4,6-trimethylphenyl)benzoyl]benzenesulfinate
CID 123936639
1-[2-(2,4-dimethylphenyl)sulfanylphenyl]ethanone
CID 14797593
ethane;1-(2,3,5-trimethylphenyl)ethanone
CID 145375991
1-[2-acetyl-4-[4-(3-acetyl-4-methylphenyl)phenyl]phenyl]ethanone
CID 143811695
1-[3,5-dimethyl-2-(methylamino)phenyl]ethanone
CID 70302407

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).