2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone

C22H18F2OS — CID 156635422

IUPAC2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone
SMILESCc1ccc(Sc2ccc(C)cc2C(F)(F)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18F2OS/c1-15-8-11-18(12-9-15)26-20-13-10-16(2)14-19(20)22(23,24)21(25)17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyFJKVCTQPWDYBEL-UHFFFAOYSA-N
MW368.45 g/mol
LogP6.43
Rot. Bonds5

About 2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone

2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone (PubChem CID 156635422) has the molecular formula C22H18F2OS and a molecular weight of 368.45 g/mol. Its IUPAC name is 2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone.

Molecular Properties

Compound Name2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone
PubChem CID156635422
Molecular FormulaC22H18F2OS
Molecular Weight368.45 g/mol
Exact Mass368.10
IUPAC Name2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone
SMILESCc1ccc(Sc2ccc(C)cc2C(F)(F)C(=O)c2ccccc2)cc1
InChIInChI=1S/C22H18F2OS/c1-15-8-11-18(12-9-15)26-20-13-10-16(2)14-19(20)22(23,24)21(25)17-6-4-3-5-7-17/h3-14H,1-2H3
InChIKeyFJKVCTQPWDYBEL-UHFFFAOYSA-N
XLogP6.43
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.45
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone?
The IUPAC name of 2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone (CID 156635422) is 2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone.
What is the SMILES notation for 2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone?
The canonical SMILES for 2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone is Cc1ccc(Sc2ccc(C)cc2C(F)(F)C(=O)c2ccccc2)cc1.
What is the InChIKey of 2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone?
The InChIKey is FJKVCTQPWDYBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2OS/c1-15-8-11-18(12-9-15)26-20-13-10-16(2)14-19(20)22(23,24)21(25)17-6-4-3-5-7-17/h3-14H,1-2H3.
What are the key properties of 2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone?
2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone has a molecular weight of 368.45 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-[5-methyl-2-(4-methylphenyl)sulfanylphenyl]-1-phenylethanone is sourced from PubChem (CID 156635422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).