1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one

C31H28F2OS2 — CID 174373565

IUPAC1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one
SMILESCSc1ccc(C(Cc2cccc(F)c2)C(=O)C(Cc2cccc(F)c2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C31H28F2OS2/c1-35-27-13-9-23(10-14-27)29(19-21-5-3-7-25(32)17-21)31(34)30(20-22-6-4-8-26(33)18-22)24-11-15-28(36-2)16-12-24/h3-18,29-30H,19-20H2,1-2H3
InChIKeyWGQVSQPBHJLPDF-UHFFFAOYSA-N
MW518.69 g/mol
LogP8.33
Rot. Bonds10

About 1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one

1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one (PubChem CID 174373565) has the molecular formula C31H28F2OS2 and a molecular weight of 518.69 g/mol. Its IUPAC name is 1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one
PubChem CID174373565
Molecular FormulaC31H28F2OS2
Molecular Weight518.69 g/mol
Exact Mass518.15
IUPAC Name1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one
SMILESCSc1ccc(C(Cc2cccc(F)c2)C(=O)C(Cc2cccc(F)c2)c2ccc(SC)cc2)cc1
InChIInChI=1S/C31H28F2OS2/c1-35-27-13-9-23(10-14-27)29(19-21-5-3-7-25(32)17-21)31(34)30(20-22-6-4-8-26(33)18-22)24-11-15-28(36-2)16-12-24/h3-18,29-30H,19-20H2,1-2H3
InChIKeyWGQVSQPBHJLPDF-UHFFFAOYSA-N
XLogP8.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.69
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-fluorophenyl)-1-(4-methylsulfanylphenyl)ethanamine
CID 79217792
3-(3-fluorophenyl)-2-pyridin-4-ylpropanoic acid
CID 104572700
N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylsulfanylbenzamide
CID 78800898
3-(3-fluorophenyl)-N-(4-methylsulfanylphenyl)propanamide
CID 36590991
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
N-[1,2-bis(3-fluorophenyl)ethyl]-2-methylsulfanylacetamide
CID 49011781
1-[(3-fluorophenyl)methyl]-1-methyl-3-(4-methylsulfanylphenyl)urea
CID 86988074
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
2-(aminomethyl)-N-ethyl-3-(3-fluorophenyl)propanamide
CID 62095432
2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
CID 83969897

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one?
The IUPAC name of 1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one (CID 174373565) is 1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one?
The canonical SMILES for 1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one is CSc1ccc(C(Cc2cccc(F)c2)C(=O)C(Cc2cccc(F)c2)c2ccc(SC)cc2)cc1.
What is the InChIKey of 1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one?
The InChIKey is WGQVSQPBHJLPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2OS2/c1-35-27-13-9-23(10-14-27)29(19-21-5-3-7-25(32)17-21)31(34)30(20-22-6-4-8-26(33)18-22)24-11-15-28(36-2)16-12-24/h3-18,29-30H,19-20H2,1-2H3.
What are the key properties of 1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one?
1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one has a molecular weight of 518.69 g/mol, XLogP of 8.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(3-fluorophenyl)-2,4-bis(4-methylsulfanylphenyl)pentan-3-one is sourced from PubChem (CID 174373565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).