3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one

C17H17FOS — CID 43794036

IUPAC3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one
SMILESCc1ccc(SCCC(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C17H17FOS/c1-12-3-8-17(13(2)11-12)20-10-9-16(19)14-4-6-15(18)7-5-14/h3-8,11H,9-10H2,1-2H3
InChIKeyCTBDPODIEVSNPC-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.81
Rot. Bonds5

About 3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one

3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one (PubChem CID 43794036) has the molecular formula C17H17FOS and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one
PubChem CID43794036
Molecular FormulaC17H17FOS
Molecular Weight288.39 g/mol
Exact Mass288.10
IUPAC Name3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one
SMILESCc1ccc(SCCC(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C17H17FOS/c1-12-3-8-17(13(2)11-12)20-10-9-16(19)14-4-6-15(18)7-5-14/h3-8,11H,9-10H2,1-2H3
InChIKeyCTBDPODIEVSNPC-UHFFFAOYSA-N
XLogP4.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Isopropylthioxanthone
CID 79633
Methanone, (4-((4-methylphenyl)thio)phenyl)phenyl-
CID 174341
2,4-Diethylthioxanthone
CID 122825
1-(4-(Phenylthio)phenyl)ethan-1-one
CID 66287
2-Phenyl-4H-1-benzothiopyran-4-one
CID 69914
1-(4-(Methylthio)phenyl)ethan-1-one
CID 74501
S-(4-Methylphenyl) benzenecarbothioate
CID 25207
1-(4-Fluorophenyl)-3-[(4-methylphenyl)sulfonyl]-1-propanone
CID 5225625
4-Isopropylthioxanthone
CID 158403
2-Methyl-4H-1-benzothiopyran-4-one
CID 330346
2-Methylthioxanthone
CID 27479
3-((4-Fluorophenyl)sulfonyl)-1-(4-methylphenyl)-1-propanone
CID 4626060

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one (CID 43794036) is 3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one is Cc1ccc(SCCC(=O)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
The InChIKey is CTBDPODIEVSNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FOS/c1-12-3-8-17(13(2)11-12)20-10-9-16(19)14-4-6-15(18)7-5-14/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one?
3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one has a molecular weight of 288.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 43794036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).