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

C19H18O2S — CID 118708889

IUPAC3-hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESCc1cccc(SC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C19H18O2S/c1-13-6-5-9-16(10-13)22-19-17(20)11-15(12-18(19)21)14-7-3-2-4-8-14/h2-10,15,20H,11-12H2,1H3
InChIKeyMMHFPQLMEUZHIC-UHFFFAOYSA-N
MW310.42 g/mol
LogP5.00
Rot. Bonds3

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

3-hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one (PubChem CID 118708889) has the molecular formula C19H18O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
PubChem CID118708889
Molecular FormulaC19H18O2S
Molecular Weight310.42 g/mol
Exact Mass310.10
IUPAC Name3-hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESCc1cccc(SC2=C(O)CC(c3ccccc3)CC2=O)c1
InChIInChI=1S/C19H18O2S/c1-13-6-5-9-16(10-13)22-19-17(20)11-15(12-18(19)21)14-7-3-2-4-8-14/h2-10,15,20H,11-12H2,1H3
InChIKeyMMHFPQLMEUZHIC-UHFFFAOYSA-N
XLogP5.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.42
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-((2-chlorophenyl)thio)-5-hydroxy-1,6-dihydro-[1,1'-biphenyl]-3(2H)-one
CID 118708873
2-(2-Hydroxy-6-oxo-4-phenylcyclohexen-1-yl)sulfanylbenzonitrile
CID 118708881
2-[4-(2,6-Dimethylphenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylbenzonitrile
CID 118708941
3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-(5-phenylthiophen-2-yl)methyl]-5,5-dimethylcyclohex-2-en-1-one
CID 177249749
3-Hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one
CID 2729667
2-(4-Chlorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 78425440
I(2)-Methyl-I-oxo-4-(phenylthio)benzenepentanoic acid
CID 90655689
3-Methyl-5-(4-phenylsulfanylphenyl)pentanoic acid
CID 90655693
2-(2-Fluorophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708872
2-(2-Bromophenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708874
3-Hydroxy-2-(2-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708875
3-Hydroxy-5-phenyl-2-[2-(trifluoromethyl)phenyl]sulfanylcyclohex-2-en-1-one
CID 118708876

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one (CID 118708889) is 3-hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one is Cc1cccc(SC2=C(O)CC(c3ccccc3)CC2=O)c1.
What is the InChIKey of 3-hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The InChIKey is MMHFPQLMEUZHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2S/c1-13-6-5-9-16(10-13)22-19-17(20)11-15(12-18(19)21)14-7-3-2-4-8-14/h2-10,15,20H,11-12H2,1H3.
What are the key properties of 3-hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(3-methylphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one has a molecular weight of 310.42 g/mol, XLogP of 5.00, 3 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)sulfanyl-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).