2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane

C15H19F3O2S — CID 142971539

IUPAC2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane
SMILESCSC[C@@H](OC1CCCCO1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3O2S/c1-21-10-13(20-14-4-2-3-9-19-14)11-5-7-12(8-6-11)15(16,17)18/h5-8,13-14H,2-4,9-10H2,1H3/t13-,14?/m1/s1
InChIKeyBLXVZRWPXZUPEX-KWCCSABGSA-N
MW320.38 g/mol
LogP4.65
Rot. Bonds5

About 2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane

2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane (PubChem CID 142971539) has the molecular formula C15H19F3O2S and a molecular weight of 320.38 g/mol. Its IUPAC name is 2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane.

Molecular Properties

Compound Name2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane
PubChem CID142971539
Molecular FormulaC15H19F3O2S
Molecular Weight320.38 g/mol
Exact Mass320.11
IUPAC Name2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane
SMILESCSC[C@@H](OC1CCCCO1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3O2S/c1-21-10-13(20-14-4-2-3-9-19-14)11-5-7-12(8-6-11)15(16,17)18/h5-8,13-14H,2-4,9-10H2,1H3/t13-,14?/m1/s1
InChIKeyBLXVZRWPXZUPEX-KWCCSABGSA-N
XLogP4.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane?
The IUPAC name of 2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane (CID 142971539) is 2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane.
What is the SMILES notation for 2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane?
The canonical SMILES for 2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane is CSC[C@@H](OC1CCCCO1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane?
The InChIKey is BLXVZRWPXZUPEX-KWCCSABGSA-N. The full InChI is InChI=1S/C15H19F3O2S/c1-21-10-13(20-14-4-2-3-9-19-14)11-5-7-12(8-6-11)15(16,17)18/h5-8,13-14H,2-4,9-10H2,1H3/t13-,14?/m1/s1.
What are the key properties of 2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane?
2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane has a molecular weight of 320.38 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethoxy]oxane is sourced from PubChem (CID 142971539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).