1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone

C18H19FOS — CID 43235464

IUPAC1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(C(C)(C)C)cc2)c(F)c1
InChIInChI=1S/C18H19FOS/c1-12(20)13-5-10-17(16(19)11-13)21-15-8-6-14(7-9-15)18(2,3)4/h5-11H,1-4H3
InChIKeyFYKJNKMFSFHMEL-UHFFFAOYSA-N
MW302.41 g/mol
LogP5.48
Rot. Bonds3

About 1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone

1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone (PubChem CID 43235464) has the molecular formula C18H19FOS and a molecular weight of 302.41 g/mol. Its IUPAC name is 1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone
PubChem CID43235464
Molecular FormulaC18H19FOS
Molecular Weight302.41 g/mol
Exact Mass302.11
IUPAC Name1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(Sc2ccc(C(C)(C)C)cc2)c(F)c1
InChIInChI=1S/C18H19FOS/c1-12(20)13-5-10-17(16(19)11-13)21-15-8-6-14(7-9-15)18(2,3)4/h5-11H,1-4H3
InChIKeyFYKJNKMFSFHMEL-UHFFFAOYSA-N
XLogP5.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.41
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-tert-butylphenyl)sulfanyl-3-fluorobenzenecarboximidamide
CID 43658611
3-fluoro-4-(4-methylphenyl)sulfanylbenzoic acid
CID 63515078
1-[3-amino-4-(4-chlorophenyl)sulfanylphenyl]ethanone
CID 82177453
1-[3-fluoro-4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanone
CID 60710607
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-tert-butylacetamide
CID 51149797
1-[4-(4-acetylphenyl)sulfanylphenyl]ethanone
CID 520243
1-[4-(4-fluorophenyl)sulfanylphenyl]ethanone
CID 10634160
ethyl 3-fluoro-4-(4-iodophenyl)sulfanylbenzoate
CID 91878084
1-(6-tert-butylnaphthalen-2-yl)ethanone
CID 59199741
4-tert-butylsulfanyl-3-fluorobenzoic acid
CID 62701250
1-[3-fluoro-4-(4-methylsulfanylphenoxy)phenyl]ethanone
CID 63647834
5-bromo-2-(4-tert-butylphenyl)sulfanylbenzoic acid
CID 114896229

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone?
The IUPAC name of 1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone (CID 43235464) is 1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone.
What is the SMILES notation for 1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone?
The canonical SMILES for 1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone is CC(=O)c1ccc(Sc2ccc(C(C)(C)C)cc2)c(F)c1.
What is the InChIKey of 1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone?
The InChIKey is FYKJNKMFSFHMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FOS/c1-12(20)13-5-10-17(16(19)11-13)21-15-8-6-14(7-9-15)18(2,3)4/h5-11H,1-4H3.
What are the key properties of 1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone?
1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone has a molecular weight of 302.41 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-tert-butylphenyl)sulfanyl-3-fluorophenyl]ethanone is sourced from PubChem (CID 43235464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).