S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate

C18H18F3NO2S — CID 2746131

IUPACS-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate
SMILESCC(C)(C)c1ccc(SC(=O)c2ccc(OCC(F)(F)F)nc2)cc1
InChIInChI=1S/C18H18F3NO2S/c1-17(2,3)13-5-7-14(8-6-13)25-16(23)12-4-9-15(22-10-12)24-11-18(19,20)21/h4-10H,11H2,1-3H3
InChIKeyFKIWPQDVOKSZGE-UHFFFAOYSA-N
MW369.41 g/mol
LogP5.25
Rot. Bonds4

About S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate

S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate (PubChem CID 2746131) has the molecular formula C18H18F3NO2S and a molecular weight of 369.41 g/mol. Its IUPAC name is S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate.

Molecular Properties

Compound NameS-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate
PubChem CID2746131
Molecular FormulaC18H18F3NO2S
Molecular Weight369.41 g/mol
Exact Mass369.10
IUPAC NameS-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate
SMILESCC(C)(C)c1ccc(SC(=O)c2ccc(OCC(F)(F)F)nc2)cc1
InChIInChI=1S/C18H18F3NO2S/c1-17(2,3)13-5-7-14(8-6-13)25-16(23)12-4-9-15(22-10-12)24-11-18(19,20)21/h4-10H,11H2,1-3H3
InChIKeyFKIWPQDVOKSZGE-UHFFFAOYSA-N
XLogP5.25
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.41
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate?
The IUPAC name of S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate (CID 2746131) is S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate.
What is the SMILES notation for S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate?
The canonical SMILES for S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate is CC(C)(C)c1ccc(SC(=O)c2ccc(OCC(F)(F)F)nc2)cc1.
What is the InChIKey of S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate?
The InChIKey is FKIWPQDVOKSZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO2S/c1-17(2,3)13-5-7-14(8-6-13)25-16(23)12-4-9-15(22-10-12)24-11-18(19,20)21/h4-10H,11H2,1-3H3.
What are the key properties of S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate?
S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate has a molecular weight of 369.41 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-tert-butylphenyl) 6-(2,2,2-trifluoroethoxy)pyridine-3-carbothioate is sourced from PubChem (CID 2746131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).