2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane

C14H17F3OS — CID 138546524

IUPAC2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCC1CC(C)(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H17F3OS/c1-10-9-13(2,6-7-18-10)19-12-5-3-4-11(8-12)14(15,16)17/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyUTJIHGZTAAMVNZ-UHFFFAOYSA-N
MW290.35 g/mol
LogP4.76
Rot. Bonds2

About 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane

2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (PubChem CID 138546524) has the molecular formula C14H17F3OS and a molecular weight of 290.35 g/mol. Its IUPAC name is 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.

Molecular Properties

Compound Name2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
PubChem CID138546524
Molecular FormulaC14H17F3OS
Molecular Weight290.35 g/mol
Exact Mass290.10
IUPAC Name2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCC1CC(C)(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C14H17F3OS/c1-10-9-13(2,6-7-18-10)19-12-5-3-4-11(8-12)14(15,16)17/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyUTJIHGZTAAMVNZ-UHFFFAOYSA-N
XLogP4.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane 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 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The IUPAC name of 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (CID 138546524) is 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.
What is the SMILES notation for 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The canonical SMILES for 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is CC1CC(C)(Sc2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The InChIKey is UTJIHGZTAAMVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3OS/c1-10-9-13(2,6-7-18-10)19-12-5-3-4-11(8-12)14(15,16)17/h3-5,8,10H,6-7,9H2,1-2H3.
What are the key properties of 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane has a molecular weight of 290.35 g/mol, XLogP of 4.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is sourced from PubChem (CID 138546524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).