2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one

C22H32O3S — CID 59400635

IUPAC2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CC(C)S(=O)CC)CC1=O
InChIInChI=1S/C22H32O3S/c1-6-17-9-14(4)10-18(7-2)21(17)22-19(23)12-16(13-20(22)24)11-15(5)26(25)8-3/h9-10,15-16,23H,6-8,11-13H2,1-5H3
InChIKeyVKBRZGCXJVPCJI-UHFFFAOYSA-N
MW376.56 g/mol
LogP4.92
Rot. Bonds7

About 2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 59400635) has the molecular formula C22H32O3S and a molecular weight of 376.56 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID59400635
Molecular FormulaC22H32O3S
Molecular Weight376.56 g/mol
Exact Mass376.21
IUPAC Name2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCc1cc(C)cc(CC)c1C1=C(O)CC(CC(C)S(=O)CC)CC1=O
InChIInChI=1S/C22H32O3S/c1-6-17-9-14(4)10-18(7-2)21(17)22-19(23)12-16(13-20(22)24)11-15(5)26(25)8-3/h9-10,15-16,23H,6-8,11-13H2,1-5H3
InChIKeyVKBRZGCXJVPCJI-UHFFFAOYSA-N
XLogP4.92
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 54.92
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-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one (CID 59400635) is 2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CC(C)S(=O)CC)CC1=O.
What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is VKBRZGCXJVPCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3S/c1-6-17-9-14(4)10-18(7-2)21(17)22-19(23)12-16(13-20(22)24)11-15(5)26(25)8-3/h9-10,15-16,23H,6-8,11-13H2,1-5H3.
What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one?
2-(2,6-diethyl-4-methylphenyl)-5-(2-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 376.56 g/mol, XLogP of 4.92, 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-ethylsulfinylpropyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 59400635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).