2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one

C25H29FO2S — CID 71109929

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(F)cc2)CC1=O
InChIInChI=1S/C25H29FO2S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(27)14-17(15-23(25)28)10-11-29-21-8-6-20(26)7-9-21/h6-9,12-13,17,27H,4-5,10-11,14-15H2,1-3H3
InChIKeyMMDORYFJKCBLBI-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.69
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one (PubChem CID 71109929) has the molecular formula C25H29FO2S and a molecular weight of 412.57 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
PubChem CID71109929
Molecular FormulaC25H29FO2S
Molecular Weight412.57 g/mol
Exact Mass412.19
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(F)cc2)CC1=O
InChIInChI=1S/C25H29FO2S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(27)14-17(15-23(25)28)10-11-29-21-8-6-20(26)7-9-21/h6-9,12-13,17,27H,4-5,10-11,14-15H2,1-3H3
InChIKeyMMDORYFJKCBLBI-UHFFFAOYSA-N
XLogP6.69
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one (CID 71109929) is 2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(F)cc2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
The InChIKey is MMDORYFJKCBLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO2S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(27)14-17(15-23(25)28)10-11-29-21-8-6-20(26)7-9-21/h6-9,12-13,17,27H,4-5,10-11,14-15H2,1-3H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one has a molecular weight of 412.57 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-diethyl-4-methylphenyl)-5-[2-(4-fluorophenyl)sulfanylethyl]-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 71109929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).