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

C18H16O3S — CID 118708879

IUPAC3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1O
InChIInChI=1S/C18H16O3S/c19-14-8-4-5-9-17(14)22-18-15(20)10-13(11-16(18)21)12-6-2-1-3-7-12/h1-9,13,19-20H,10-11H2
InChIKeyWXZSOTGVXHKISE-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.40
Rot. Bonds3

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

3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one (PubChem CID 118708879) has the molecular formula C18H16O3S and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
PubChem CID118708879
Molecular FormulaC18H16O3S
Molecular Weight312.39 g/mol
Exact Mass312.08
IUPAC Name3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1O
InChIInChI=1S/C18H16O3S/c19-14-8-4-5-9-17(14)22-18-15(20)10-13(11-16(18)21)12-6-2-1-3-7-12/h1-9,13,19-20H,10-11H2
InChIKeyWXZSOTGVXHKISE-UHFFFAOYSA-N
XLogP4.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Hydroxy-5-phenyl-2-phenylsulfanylcyclohex-2-en-1-one
CID 2729667
3-(4-Hydroxyphenyl)-1-phenyl-3-phenylsulfanylpropan-1-one
CID 56665186
1-(4-Hydroxyphenyl)-3-phenyl-3-phenylsulfanylpropan-1-one
CID 56672126
3-(4-Hydroxyphenyl)-3-(3-methylphenyl)sulfanyl-1-phenylpropan-1-one
CID 56675520
4-Hydroxy-3-[(4-hydroxyphenyl)sulfanylmethyl]naphthalene-1,2-dione
CID 71569077
3-Hydroxy-2-[2-(hydroxymethyl)phenyl]sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708878
3-Hydroxy-2-(2-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708880
3-Hydroxy-2-(3-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708891
3-Hydroxy-2-(4-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708901
3-Hydroxy-2-(4-methoxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one
CID 118708902
2-(2,5-Dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708922
4,5-dihydroxy-9H-thioxanthen-9-one
CID 131709157

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one (CID 118708879) is 3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1O.
What is the InChIKey of 3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
The InChIKey is WXZSOTGVXHKISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S/c19-14-8-4-5-9-17(14)22-18-15(20)10-13(11-16(18)21)12-6-2-1-3-7-12/h1-9,13,19-20H,10-11H2.
What are the key properties of 3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one has a molecular weight of 312.39 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(2-hydroxyphenyl)sulfanyl-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 118708879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).