2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane

C17H21F3OS — CID 138546496

IUPAC2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C2CC2)C1
InChIInChI=1S/C17H21F3OS/c1-2-16(8-9-21-15(11-16)12-6-7-12)22-14-5-3-4-13(10-14)17(18,19)20/h3-5,10,12,15H,2,6-9,11H2,1H3
InChIKeyXQWPERQJUOAQPZ-UHFFFAOYSA-N
MW330.41 g/mol
LogP5.54
Rot. Bonds4

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

2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (PubChem CID 138546496) has the molecular formula C17H21F3OS and a molecular weight of 330.41 g/mol. Its IUPAC name is 2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.

Molecular Properties

Compound Name2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
PubChem CID138546496
Molecular FormulaC17H21F3OS
Molecular Weight330.41 g/mol
Exact Mass330.13
IUPAC Name2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane
SMILESCCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C2CC2)C1
InChIInChI=1S/C17H21F3OS/c1-2-16(8-9-21-15(11-16)12-6-7-12)22-14-5-3-4-13(10-14)17(18,19)20/h3-5,10,12,15H,2,6-9,11H2,1H3
InChIKeyXQWPERQJUOAQPZ-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.41
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The IUPAC name of 2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane (CID 138546496) is 2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane.
What is the SMILES notation for 2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The canonical SMILES for 2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is CCC1(Sc2cccc(C(F)(F)F)c2)CCOC(C2CC2)C1.
What is the InChIKey of 2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
The InChIKey is XQWPERQJUOAQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3OS/c1-2-16(8-9-21-15(11-16)12-6-7-12)22-14-5-3-4-13(10-14)17(18,19)20/h3-5,10,12,15H,2,6-9,11H2,1H3.
What are the key properties of 2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane?
2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane has a molecular weight of 330.41 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-ethyl-4-[3-(trifluoromethyl)phenyl]sulfanyloxane is sourced from PubChem (CID 138546496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).