4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one

C18H19FOS — CID 43413809

IUPAC4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one
SMILESCc1ccc(SCCCC(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H19FOS/c1-13-5-10-18(14(2)12-13)21-11-3-4-17(20)15-6-8-16(19)9-7-15/h5-10,12H,3-4,11H2,1-2H3
InChIKeyCIJWLGVOKRGRHZ-UHFFFAOYSA-N
MW302.41 g/mol
LogP5.20
Rot. Bonds6

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

4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one (PubChem CID 43413809) has the molecular formula C18H19FOS and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one
PubChem CID43413809
Molecular FormulaC18H19FOS
Molecular Weight302.41 g/mol
Exact Mass302.11
IUPAC Name4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one
SMILESCc1ccc(SCCCC(=O)c2ccc(F)cc2)c(C)c1
InChIInChI=1S/C18H19FOS/c1-13-5-10-18(14(2)12-13)21-11-3-4-17(20)15-6-8-16(19)9-7-15/h5-10,12H,3-4,11H2,1-2H3
InChIKeyCIJWLGVOKRGRHZ-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.41
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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1-(4-(Phenylthio)phenyl)ethan-1-one
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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 4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one?
The IUPAC name of 4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one (CID 43413809) is 4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one?
The canonical SMILES for 4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one is Cc1ccc(SCCCC(=O)c2ccc(F)cc2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one?
The InChIKey is CIJWLGVOKRGRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FOS/c1-13-5-10-18(14(2)12-13)21-11-3-4-17(20)15-6-8-16(19)9-7-15/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one?
4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one has a molecular weight of 302.41 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)sulfanyl-1-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 43413809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).