O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate

C19H20F3NO4S2 — CID 18797540

IUPACO-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate
SMILESCCC(O)(CC)C(=S)Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H20F3NO4S2/c1-4-18(24,5-2)17(28)27-16-15(10-13(11-23-16)19(20,21)22)12-6-8-14(9-7-12)29(3,25)26/h6-11,24H,4-5H2,1-3H3
InChIKeyYHSSZMCBYARXTA-UHFFFAOYSA-N
MW447.50 g/mol
LogP4.43
Rot. Bonds6

About O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate

O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate (PubChem CID 18797540) has the molecular formula C19H20F3NO4S2 and a molecular weight of 447.50 g/mol. Its IUPAC name is O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate.

Molecular Properties

Compound NameO-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate
PubChem CID18797540
Molecular FormulaC19H20F3NO4S2
Molecular Weight447.50 g/mol
Exact Mass447.08
IUPAC NameO-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate
SMILESCCC(O)(CC)C(=S)Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C19H20F3NO4S2/c1-4-18(24,5-2)17(28)27-16-15(10-13(11-23-16)19(20,21)22)12-6-8-14(9-7-12)29(3,25)26/h6-11,24H,4-5H2,1-3H3
InChIKeyYHSSZMCBYARXTA-UHFFFAOYSA-N
XLogP4.43
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R)-3-[[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-ol
CID 15887868
3-ethyl-1-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]pentan-3-ol
CID 18797539
4-[[3-(3-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl]oxy]butan-2-yl acetate
CID 18797524
1,2-dichloro-4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]benzene
CID 16754543
4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)-1H-benzimidazole
CID 50961209
1-[4-[2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)phenyl]phenyl]ethanone
CID 16753959
1-[[6-butoxy-5-(2-hydroxypropan-2-yl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 164613001
2-(4-methylsulfonylphenyl)-5-(trifluoromethyl)aniline
CID 16754337
2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene
CID 16754445
1-[[6-butoxy-5-(hydroxymethyl)-3-(4-methylsulfonylphenyl)-2-pyridinyl]oxy]-2-methylpropan-2-ol
CID 164623216
4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfonylphenyl)-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 10181352
1-[3-fluoro-5-(4-methylsulfonylphenyl)cyclopenta-1,4-dien-1-yl]-4-(trifluoromethyl)benzene
CID 23370279

Frequently Asked Questions

What is the IUPAC name of O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate?
The IUPAC name of O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate (CID 18797540) is O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate.
What is the SMILES notation for O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate?
The canonical SMILES for O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate is CCC(O)(CC)C(=S)Oc1ncc(C(F)(F)F)cc1-c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate?
The InChIKey is YHSSZMCBYARXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4S2/c1-4-18(24,5-2)17(28)27-16-15(10-13(11-23-16)19(20,21)22)12-6-8-14(9-7-12)29(3,25)26/h6-11,24H,4-5H2,1-3H3.
What are the key properties of O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate?
O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate has a molecular weight of 447.50 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for O-[3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)-2-pyridinyl] 2-ethyl-2-hydroxybutanethioate is sourced from PubChem (CID 18797540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).