3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one

C20H20O2S — CID 118708949

IUPAC3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one
SMILESCc1cccc(CSC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C20H20O2S/c1-14-6-5-7-15(10-14)13-23-20-18(21)11-17(12-19(20)22)16-8-3-2-4-9-16/h2-10,17,21H,11-13H2,1H3
InChIKeyBKLDIFDYQXPHMD-UHFFFAOYSA-N
MW324.45 g/mol
LogP5.14
Rot. Bonds4

About 3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one (PubChem CID 118708949) has the molecular formula C20H20O2S and a molecular weight of 324.45 g/mol. Its IUPAC name is 3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one
PubChem CID118708949
Molecular FormulaC20H20O2S
Molecular Weight324.45 g/mol
Exact Mass324.12
IUPAC Name3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one
SMILESCc1cccc(CSC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C20H20O2S/c1-14-6-5-7-15(10-14)13-23-20-18(21)11-17(12-19(20)22)16-8-3-2-4-9-16/h2-10,17,21H,11-13H2,1H3
InChIKeyBKLDIFDYQXPHMD-UHFFFAOYSA-N
XLogP5.14
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 ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-4-fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708918
2-(2,5-dichlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708915
2-(2-bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708874
(6R)-6-(3-methylphenyl)-2-[(3-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 29156723
5-(3-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
CID 118708924
cyclopropylbenzene;ethane;1-ethyl-3-methylbenzene
CID 142052943
2-chloro-5-[(3-methylphenyl)methylsulfanyl]benzoic acid
CID 113371633
3-hydroxy-5-phenyl-2-(2-phenylethyliminomethyl)cyclohex-2-en-1-one
CID 135433264
N-[(3-methylphenyl)methyl]-3-phenylcyclobutan-1-amine
CID 43632228
cyclobutylbenzene;ethane;1-ethyl-3-methylbenzene
CID 142052735
4-chloro-1-[(3-methylphenyl)methylsulfanyl]-2H-isoquinolin-3-one
CID 71053548
N-[(3-methylphenyl)methyl]-2,2-diphenylacetamide
CID 38293786

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one (CID 118708949) is 3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one is Cc1cccc(CSC2=C(O)CC(c3ccccc3)CC2=O)c1.
What is the InChIKey of 3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one?
The InChIKey is BKLDIFDYQXPHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O2S/c1-14-6-5-7-15(10-14)13-23-20-18(21)11-17(12-19(20)22)16-8-3-2-4-9-16/h2-10,17,21H,11-13H2,1H3.
What are the key properties of 3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one has a molecular weight of 324.45 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(3-methylphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).