1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one

C16H14ClFOS — CID 68860204

IUPAC1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
SMILESCC(CSc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFOS/c1-11(10-20-15-8-6-14(18)7-9-15)16(19)12-2-4-13(17)5-3-12/h2-9,11H,10H2,1H3
InChIKeyNLFCRGAQDXXGDQ-UHFFFAOYSA-N
MW308.81 g/mol
LogP5.09
Rot. Bonds5

About 1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one

1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one (PubChem CID 68860204) has the molecular formula C16H14ClFOS and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
PubChem CID68860204
Molecular FormulaC16H14ClFOS
Molecular Weight308.81 g/mol
Exact Mass308.04
IUPAC Name1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one
SMILESCC(CSc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClFOS/c1-11(10-20-15-8-6-14(18)7-9-15)16(19)12-2-4-13(17)5-3-12/h2-9,11H,10H2,1H3
InChIKeyNLFCRGAQDXXGDQ-UHFFFAOYSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.81
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-bis(4-chlorophenyl)-2-methylpropan-1-one
CID 86090557
2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid
CID 119349017
2-(4-chlorophenyl)-2-hydroxy-1-(4-methylsulfanylphenyl)ethanone
CID 54303142
1-(4-chlorophenyl)-2-(4-methylsulfanylphenyl)propan-1-one
CID 58872857
1-(4-chlorophenyl)sulfanylbutan-2-ol
CID 22247728
4-amino-1-(4-chlorophenyl)-2-methylbutan-1-one
CID 116594848
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
1-(4-chlorophenyl)-3-cyclopropyl-2-methylpropan-1-one
CID 158974687
2-(4-chlorophenyl)sulfanyl-N-[1-(4-fluorophenyl)ethylideneamino]acetamide
CID 4646464
2-(4-chlorophenyl)sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 43413042
N-[2-(ethylamino)ethyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 119505771
bis(4-chlorophenyl)methanone;bis(4-fluorophenyl)methanone
CID 159883474

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one (CID 68860204) is 1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one is CC(CSc1ccc(F)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
The InChIKey is NLFCRGAQDXXGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFOS/c1-11(10-20-15-8-6-14(18)7-9-15)16(19)12-2-4-13(17)5-3-12/h2-9,11H,10H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one?
1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one has a molecular weight of 308.81 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(4-fluorophenyl)sulfanyl-2-methylpropan-1-one is sourced from PubChem (CID 68860204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).