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

C19H20F2OS2 — CID 174941517

IUPAC1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one
SMILESCSc1ccc(CCC(=O)CCc2ccc(SC)cc2F)c(F)c1
InChIInChI=1S/C19H20F2OS2/c1-23-16-9-5-13(18(20)11-16)3-7-15(22)8-4-14-6-10-17(24-2)12-19(14)21/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyLUXFSNBIGCLANO-UHFFFAOYSA-N
MW366.50 g/mol
LogP5.54
Rot. Bonds8

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

1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one (PubChem CID 174941517) has the molecular formula C19H20F2OS2 and a molecular weight of 366.50 g/mol. Its IUPAC name is 1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one.

Molecular Properties

Compound Name1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one
PubChem CID174941517
Molecular FormulaC19H20F2OS2
Molecular Weight366.50 g/mol
Exact Mass366.09
IUPAC Name1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one
SMILESCSc1ccc(CCC(=O)CCc2ccc(SC)cc2F)c(F)c1
InChIInChI=1S/C19H20F2OS2/c1-23-16-9-5-13(18(20)11-16)3-7-15(22)8-4-14-6-10-17(24-2)12-19(14)21/h5-6,9-12H,3-4,7-8H2,1-2H3
InChIKeyLUXFSNBIGCLANO-UHFFFAOYSA-N
XLogP5.54
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.50
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1,5-bis(2-fluoro-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

methyl 2-(2-fluoro-4-methylsulfanylphenyl)acetate
CID 91881338
3-[2-(carboxymethyl)-4-methylsulfanylphenyl]propanoic acid
CID 91881319
1,5-bis(2-fluorophenyl)pentan-3-one
CID 70057472
4-(2,4-difluorophenyl)butan-2-one
CID 62197971
3-(2-methoxy-4-methylsulfanylphenyl)propanoic acid
CID 91881318
1-[2,4-bis(methylsulfanyl)phenyl]-3-bromopropan-2-one
CID 166641936
1-(4-bromo-2-fluorophenyl)-4-methylpentan-3-one
CID 43438813
4-(2-fluoro-4-methylphenyl)butan-2-one
CID 83696261
1,5-bis(4-chloro-2-hydroxyphenyl)pentan-3-one
CID 174781443
1-[2-(bromomethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131527587
2-bromo-1-ethyl-4-methylsulfanylbenzene
CID 91880744
1-[2,5-bis(methylsulfanyl)phenyl]-3-bromopropan-1-one
CID 166641924

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one?
The IUPAC name of 1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one (CID 174941517) is 1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one.
What is the SMILES notation for 1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one?
The canonical SMILES for 1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one is CSc1ccc(CCC(=O)CCc2ccc(SC)cc2F)c(F)c1.
What is the InChIKey of 1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one?
The InChIKey is LUXFSNBIGCLANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2OS2/c1-23-16-9-5-13(18(20)11-16)3-7-15(22)8-4-14-6-10-17(24-2)12-19(14)21/h5-6,9-12H,3-4,7-8H2,1-2H3.
What are the key properties of 1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one?
1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one has a molecular weight of 366.50 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(2-fluoro-4-methylsulfanylphenyl)pentan-3-one is sourced from PubChem (CID 174941517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).