2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one

C23H26O2S — CID 90335576

IUPAC2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one
SMILESCCc1ccccc1C1=C(O)CC(CCSc2ccc(C)cc2)CC1=O
InChIInChI=1S/C23H26O2S/c1-3-18-6-4-5-7-20(18)23-21(24)14-17(15-22(23)25)12-13-26-19-10-8-16(2)9-11-19/h4-11,17,24H,3,12-15H2,1-2H3
InChIKeyKCZVSDPEKYBTKQ-UHFFFAOYSA-N
MW366.53 g/mol
LogP5.99
Rot. Bonds6

About 2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one

2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one (PubChem CID 90335576) has the molecular formula C23H26O2S and a molecular weight of 366.53 g/mol. Its IUPAC name is 2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one
PubChem CID90335576
Molecular FormulaC23H26O2S
Molecular Weight366.53 g/mol
Exact Mass366.17
IUPAC Name2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one
SMILESCCc1ccccc1C1=C(O)CC(CCSc2ccc(C)cc2)CC1=O
InChIInChI=1S/C23H26O2S/c1-3-18-6-4-5-7-20(18)23-21(24)14-17(15-22(23)25)12-13-26-19-10-8-16(2)9-11-19/h4-11,17,24H,3,12-15H2,1-2H3
InChIKeyKCZVSDPEKYBTKQ-UHFFFAOYSA-N
XLogP5.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.53
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one?
The IUPAC name of 2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one (CID 90335576) is 2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one?
The canonical SMILES for 2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one is CCc1ccccc1C1=C(O)CC(CCSc2ccc(C)cc2)CC1=O.
What is the InChIKey of 2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one?
The InChIKey is KCZVSDPEKYBTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O2S/c1-3-18-6-4-5-7-20(18)23-21(24)14-17(15-22(23)25)12-13-26-19-10-8-16(2)9-11-19/h4-11,17,24H,3,12-15H2,1-2H3.
What are the key properties of 2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one?
2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one has a molecular weight of 366.53 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylphenyl)-3-hydroxy-5-[2-(4-methylphenyl)sulfanylethyl]cyclohex-2-en-1-one is sourced from PubChem (CID 90335576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).