5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

C24H27FO2S — CID 71110038

IUPAC5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CSc3cccc(F)c3)CC2=O)c(C)c1
InChIInChI=1S/C24H27FO2S/c1-14-8-15(2)23(16(3)9-14)24-21(26)10-18(11-22(24)27)17(4)13-28-20-7-5-6-19(25)12-20/h5-9,12,17-18,26H,10-11,13H2,1-4H3
InChIKeyWVDAKNQGDBOCBK-UHFFFAOYSA-N
MW398.54 g/mol
LogP6.43
Rot. Bonds5

About 5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 71110038) has the molecular formula C24H27FO2S and a molecular weight of 398.54 g/mol. Its IUPAC name is 5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
PubChem CID71110038
Molecular FormulaC24H27FO2S
Molecular Weight398.54 g/mol
Exact Mass398.17
IUPAC Name5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CSc3cccc(F)c3)CC2=O)c(C)c1
InChIInChI=1S/C24H27FO2S/c1-14-8-15(2)23(16(3)9-14)24-21(26)10-18(11-22(24)27)17(4)13-28-20-7-5-6-19(25)12-20/h5-9,12,17-18,26H,10-11,13H2,1-4H3
InChIKeyWVDAKNQGDBOCBK-UHFFFAOYSA-N
XLogP6.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The IUPAC name of 5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 71110038) is 5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is Cc1cc(C)c(C2=C(O)CC(C(C)CSc3cccc(F)c3)CC2=O)c(C)c1.
What is the InChIKey of 5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
The InChIKey is WVDAKNQGDBOCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO2S/c1-14-8-15(2)23(16(3)9-14)24-21(26)10-18(11-22(24)27)17(4)13-28-20-7-5-6-19(25)12-20/h5-9,12,17-18,26H,10-11,13H2,1-4H3.
What are the key properties of 5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?
5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 398.54 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 71110038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).