1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one

C22H21NOS — CID 58267060

IUPAC1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one
SMILESCSc1ccccc1CC(=O)Cc1ccc(-c2ccnc(C)c2)cc1
InChIInChI=1S/C22H21NOS/c1-16-13-19(11-12-23-16)18-9-7-17(8-10-18)14-21(24)15-20-5-3-4-6-22(20)25-2/h3-13H,14-15H2,1-2H3
InChIKeyCILIHJZKOLTOHE-UHFFFAOYSA-N
MW347.48 g/mol
LogP5.13
Rot. Bonds6

About 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one

1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one (PubChem CID 58267060) has the molecular formula C22H21NOS and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one
PubChem CID58267060
Molecular FormulaC22H21NOS
Molecular Weight347.48 g/mol
Exact Mass347.13
IUPAC Name1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one
SMILESCSc1ccccc1CC(=O)Cc1ccc(-c2ccnc(C)c2)cc1
InChIInChI=1S/C22H21NOS/c1-16-13-19(11-12-23-16)18-9-7-17(8-10-18)14-21(24)15-20-5-3-4-6-22(20)25-2/h3-13H,14-15H2,1-2H3
InChIKeyCILIHJZKOLTOHE-UHFFFAOYSA-N
XLogP5.13
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.48
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one?
The IUPAC name of 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one (CID 58267060) is 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one.
What is the SMILES notation for 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one?
The canonical SMILES for 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one is CSc1ccccc1CC(=O)Cc1ccc(-c2ccnc(C)c2)cc1.
What is the InChIKey of 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one?
The InChIKey is CILIHJZKOLTOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NOS/c1-16-13-19(11-12-23-16)18-9-7-17(8-10-18)14-21(24)15-20-5-3-4-6-22(20)25-2/h3-13H,14-15H2,1-2H3.
What are the key properties of 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one?
1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one has a molecular weight of 347.48 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-4-pyridinyl)phenyl]-3-(2-methylsulfanylphenyl)propan-2-one is sourced from PubChem (CID 58267060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).