2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane

C13H15F3OS — CID 118445050

IUPAC2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCC1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C13H15F3OS/c1-9-7-12(5-6-17-9)18-11-4-2-3-10(8-11)13(14,15)16/h2-4,8-9,12H,5-7H2,1H3
InChIKeyGNWWHEKFJYUVOZ-UHFFFAOYSA-N
MW276.32 g/mol
LogP4.36
Rot. Bonds2

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

2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (PubChem CID 118445050) has the molecular formula C13H15F3OS and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.

Molecular Properties

Compound Name2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
PubChem CID118445050
Molecular FormulaC13H15F3OS
Molecular Weight276.32 g/mol
Exact Mass276.08
IUPAC Name2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCC1CC(Sc2cccc(C(F)(F)F)c2)CCO1
InChIInChI=1S/C13H15F3OS/c1-9-7-12(5-6-17-9)18-11-4-2-3-10(8-11)13(14,15)16/h2-4,8-9,12H,5-7H2,1H3
InChIKeyGNWWHEKFJYUVOZ-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The IUPAC name of 2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (CID 118445050) is 2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.
What is the SMILES notation for 2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The canonical SMILES for 2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is CC1CC(Sc2cccc(C(F)(F)F)c2)CCO1.
What is the InChIKey of 2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The InChIKey is GNWWHEKFJYUVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3OS/c1-9-7-12(5-6-17-9)18-11-4-2-3-10(8-11)13(14,15)16/h2-4,8-9,12H,5-7H2,1H3.
What are the key properties of 2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane has a molecular weight of 276.32 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is sourced from PubChem (CID 118445050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).