S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate

C22H26F4N2O2S — CID 14718874

IUPACS-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate
SMILESCC(C)(C)c1ncc(C(C(=O)SCc2c(F)c(F)c(CO)c(F)c2F)C(C)(C)C)cn1
InChIInChI=1S/C22H26F4N2O2S/c1-21(2,3)14(11-7-27-20(28-8-11)22(4,5)6)19(30)31-10-13-17(25)15(23)12(9-29)16(24)18(13)26/h7-8,14,29H,9-10H2,1-6H3
InChIKeyXFPBQTKZFXGDEP-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.41
Rot. Bonds5

About S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate

S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate (PubChem CID 14718874) has the molecular formula C22H26F4N2O2S and a molecular weight of 458.52 g/mol. Its IUPAC name is S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate.

Molecular Properties

Compound NameS-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate
PubChem CID14718874
Molecular FormulaC22H26F4N2O2S
Molecular Weight458.52 g/mol
Exact Mass458.17
IUPAC NameS-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate
SMILESCC(C)(C)c1ncc(C(C(=O)SCc2c(F)c(F)c(CO)c(F)c2F)C(C)(C)C)cn1
InChIInChI=1S/C22H26F4N2O2S/c1-21(2,3)14(11-7-27-20(28-8-11)22(4,5)6)19(30)31-10-13-17(25)15(23)12(9-29)16(24)18(13)26/h7-8,14,29H,9-10H2,1-6H3
InChIKeyXFPBQTKZFXGDEP-UHFFFAOYSA-N
XLogP5.41
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate?
The IUPAC name of S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate (CID 14718874) is S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate.
What is the SMILES notation for S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate?
The canonical SMILES for S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate is CC(C)(C)c1ncc(C(C(=O)SCc2c(F)c(F)c(CO)c(F)c2F)C(C)(C)C)cn1.
What is the InChIKey of S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate?
The InChIKey is XFPBQTKZFXGDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N2O2S/c1-21(2,3)14(11-7-27-20(28-8-11)22(4,5)6)19(30)31-10-13-17(25)15(23)12(9-29)16(24)18(13)26/h7-8,14,29H,9-10H2,1-6H3.
What are the key properties of S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate?
S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate has a molecular weight of 458.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl] 2-(2-tert-butylpyrimidin-5-yl)-3,3-dimethylbutanethioate is sourced from PubChem (CID 14718874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).