2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one

C27H34O3S — CID 90335563

IUPAC2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)c2ccc(C)cc2)CC1=O
InChIInChI=1S/C27H34O3S/c1-6-20-12-18(4)13-21(7-2)26(20)27-24(28)14-22(15-25(27)29)19(5)16-31(30)23-10-8-17(3)9-11-23/h8-13,19,22,28H,6-7,14-16H2,1-5H3
InChIKeyAZYPGLRXTZCJKF-UHFFFAOYSA-N
MW438.63 g/mol
LogP6.12
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one (PubChem CID 90335563) has the molecular formula C27H34O3S and a molecular weight of 438.63 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one
PubChem CID90335563
Molecular FormulaC27H34O3S
Molecular Weight438.63 g/mol
Exact Mass438.22
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)c2ccc(C)cc2)CC1=O
InChIInChI=1S/C27H34O3S/c1-6-20-12-18(4)13-21(7-2)26(20)27-24(28)14-22(15-25(27)29)19(5)16-31(30)23-10-8-17(3)9-11-23/h8-13,19,22,28H,6-7,14-16H2,1-5H3
InChIKeyAZYPGLRXTZCJKF-UHFFFAOYSA-N
XLogP6.12
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.63
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[5-(trifluoromethyl)-2-pyridinyl]sulfinyl]propan-2-yl]cyclohex-2-en-1-one
CID 71109725
3-hydroxy-5-[1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 90335582
3-hydroxy-5-[1-(4-methylphenyl)sulfonylpropan-2-yl]-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 90335581
2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
CID 59400635
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-[[6-(trifluoromethyl)-3-pyridinyl]sulfanyl]propan-2-yl]cyclohex-2-en-1-one
CID 71110028
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-methyl-1-[(5-methyl-2-pyridinyl)sulfinyl]propan-2-yl]cyclohex-2-en-1-one
CID 90335569
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfonylethyl]cyclohex-2-en-1-one
CID 90335519
ethane;3-hydroxy-5-(1-phenylmethoxyethyl)-2-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
CID 144636073
2-(2,6-diethyl-4-methylphenyl)-5-(1,3-dioxan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
CID 58079309
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-3a,4,6,6a-tetrahydropentalene-1,5-dione
CID 66954746
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one
CID 71110055
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(oxolan-2-yl)cyclohex-2-en-1-one
CID 59400616

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one (CID 90335563) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(C(C)CS(=O)c2ccc(C)cc2)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one?
The InChIKey is AZYPGLRXTZCJKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3S/c1-6-20-12-18(4)13-21(7-2)26(20)27-24(28)14-22(15-25(27)29)19(5)16-31(30)23-10-8-17(3)9-11-23/h8-13,19,22,28H,6-7,14-16H2,1-5H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one has a molecular weight of 438.63 g/mol, XLogP of 6.12, 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)-3-hydroxy-5-[1-(4-methylphenyl)sulfinylpropan-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 90335563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).