2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

C20H20O2S — CID 118708899

IUPAC2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C20H20O2S/c1-2-14-8-10-17(11-9-14)23-20-18(21)12-16(13-19(20)22)15-6-4-3-5-7-15/h3-11,16,21H,2,12-13H2,1H3
InChIKeyMGOMOMFJLFDPKQ-UHFFFAOYSA-N
MW324.45 g/mol
LogP5.26
Rot. Bonds4

About 2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one

2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (PubChem CID 118708899) has the molecular formula C20H20O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
PubChem CID118708899
Molecular FormulaC20H20O2S
Molecular Weight324.45 g/mol
Exact Mass324.12
IUPAC Name2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
SMILESCCc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1
InChIInChI=1S/C20H20O2S/c1-2-14-8-10-17(11-9-14)23-20-18(21)12-16(13-19(20)22)15-6-4-3-5-7-15/h3-11,16,21H,2,12-13H2,1H3
InChIKeyMGOMOMFJLFDPKQ-UHFFFAOYSA-N
XLogP5.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.45
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one (CID 118708899) is 2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is CCc1ccc(SC2=C(O)CC(c3ccccc3)CC2=O)cc1.
What is the InChIKey of 2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
The InChIKey is MGOMOMFJLFDPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2S/c1-2-14-8-10-17(11-9-14)23-20-18(21)12-16(13-19(20)22)15-6-4-3-5-7-15/h3-11,16,21H,2,12-13H2,1H3.
What are the key properties of 2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one?
2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one has a molecular weight of 324.45 g/mol, XLogP of 5.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).