3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one

C19H15F3O3S — CID 118708892

IUPAC3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H15F3O3S/c20-19(21,22)25-14-7-4-8-15(11-14)26-18-16(23)9-13(10-17(18)24)12-5-2-1-3-6-12/h1-8,11,13,23H,9-10H2
InChIKeyPWMHSSNCLODYTQ-UHFFFAOYSA-N
MW380.39 g/mol
LogP5.59
Rot. Bonds4

About 3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one

3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one (PubChem CID 118708892) has the molecular formula C19H15F3O3S and a molecular weight of 380.39 g/mol. Its IUPAC name is 3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one
PubChem CID118708892
Molecular FormulaC19H15F3O3S
Molecular Weight380.39 g/mol
Exact Mass380.07
IUPAC Name3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H15F3O3S/c20-19(21,22)25-14-7-4-8-15(11-14)26-18-16(23)9-13(10-17(18)24)12-5-2-1-3-6-12/h1-8,11,13,23H,9-10H2
InChIKeyPWMHSSNCLODYTQ-UHFFFAOYSA-N
XLogP5.59
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.39
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3,4-Dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708908
2-(2,5-Dimethoxyphenyl)sulfanyl-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 118708922
3-Hydroxy-2-[(4-methoxyphenyl)methylsulfanyl]-5-phenylcyclohex-2-en-1-one
CID 118708962
2-[4-(Trifluoromethoxy)phenyl]thiochromen-4-one
CID 154713142
4-[3-(Trifluoromethoxy)phenyl]sulfanylbenzoic acid
CID 58046312
2-[3-(Trifluoromethoxy)phenyl]sulfanylbenzoic acid
CID 66628770
2-[2-[4-(Trifluoromethoxy)phenyl]sulfanylphenyl]acetic acid
CID 69602053
2-(2,6-Diethyl-4-methylphenyl)-3-hydroxy-5-[2-[4-(trifluoromethoxy)phenyl]sulfanylethyl]cyclohex-2-en-1-one
CID 71110023

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one (CID 118708892) is 3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1Sc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one?
The InChIKey is PWMHSSNCLODYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3O3S/c20-19(21,22)25-14-7-4-8-15(11-14)26-18-16(23)9-13(10-17(18)24)12-5-2-1-3-6-12/h1-8,11,13,23H,9-10H2.
What are the key properties of 3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one?
3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one has a molecular weight of 380.39 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-phenyl-2-[3-(trifluoromethoxy)phenyl]sulfanylcyclohex-2-en-1-one is sourced from PubChem (CID 118708892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).