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

C23H25FO3S — CID 118461405

IUPAC2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(F)cc3)OC2=O)c(C)c1
InChIInChI=1S/C23H25FO3S/c1-13-9-14(2)21(15(3)10-13)22-19(25)11-20(27-23(22)26)16(4)12-28-18-7-5-17(24)6-8-18/h5-10,16,20,25H,11-12H2,1-4H3
InChIKeyZCTTTZKJYOYFLA-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.76
Rot. Bonds5

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

2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (PubChem CID 118461405) has the molecular formula C23H25FO3S and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
PubChem CID118461405
Molecular FormulaC23H25FO3S
Molecular Weight400.52 g/mol
Exact Mass400.15
IUPAC Name2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one
SMILESCc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(F)cc3)OC2=O)c(C)c1
InChIInChI=1S/C23H25FO3S/c1-13-9-14(2)21(15(3)10-13)22-19(25)11-20(27-23(22)26)16(4)12-28-18-7-5-17(24)6-8-18/h5-10,16,20,25H,11-12H2,1-4H3
InChIKeyZCTTTZKJYOYFLA-UHFFFAOYSA-N
XLogP5.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one with MolForge

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Related Compounds

3-(2-fluoro-4-methylsulfanylphenyl)-4-[4-(2-methylpropyl)phenyl]-2H-furan-5-one
CID 10132933
4-[4-[(3-Cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid
CID 11959717
2-Fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid
CID 11959810
methyl (E)-2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-hydroxyprop-2-enoate
CID 19782622
Methyl 2-[2-[[2,5-bis(trifluoromethyl)phenyl]methylsulfanyl]phenyl]-3-methoxyprop-2-enoate
CID 53745661
Methyl 3-fluoro-6-methyl-2-(phenylsulfanylmethyl)benzoate
CID 58304528
4-[4-[(1-Cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid
CID 69618624
2-(2,6-Diethyl-4-methylphenyl)-5-[2-(3,4-difluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
CID 71109728
2-(2,6-Diethyl-4-methylphenyl)-5-[2-(2-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
CID 71109729
2-(2,6-Diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
CID 71109929
5-[1-(3-Fluorophenyl)sulfanylpropan-2-yl]-3-hydroxy-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 71110038
2-(2,6-Diethyl-4-methylphenyl)-5-[2-(3-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
CID 71110145

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The IUPAC name of 2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one (CID 118461405) is 2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The canonical SMILES for 2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is Cc1cc(C)c(C2=C(O)CC(C(C)CSc3ccc(F)cc3)OC2=O)c(C)c1.
What is the InChIKey of 2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
The InChIKey is ZCTTTZKJYOYFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FO3S/c1-13-9-14(2)21(15(3)10-13)22-19(25)11-20(27-23(22)26)16(4)12-28-18-7-5-17(24)6-8-18/h5-10,16,20,25H,11-12H2,1-4H3.
What are the key properties of 2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one?
2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one has a molecular weight of 400.52 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)sulfanylpropan-2-yl]-4-hydroxy-5-(2,4,6-trimethylphenyl)-2,3-dihydropyran-6-one is sourced from PubChem (CID 118461405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).