(2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane

C11H19F3OS — CID 71076117

IUPAC(2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane
SMILESCC1[C@@H](C)[C@H](C)C(CSC(F)(F)F)O[C@@H]1C
InChIInChI=1S/C11H19F3OS/c1-6-7(2)9(4)15-10(8(6)3)5-16-11(12,13)14/h6-10H,5H2,1-4H3/t6-,7?,8+,9-,10?/m1/s1
InChIKeyZQERAPSTHQIWEJ-DKUBBWFZSA-N
MW256.33 g/mol
LogP3.93
Rot. Bonds2

About (2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane

(2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane (PubChem CID 71076117) has the molecular formula C11H19F3OS and a molecular weight of 256.33 g/mol. Its IUPAC name is (2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane.

Molecular Properties

Compound Name(2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane
PubChem CID71076117
Molecular FormulaC11H19F3OS
Molecular Weight256.33 g/mol
Exact Mass256.11
IUPAC Name(2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane
SMILESCC1[C@@H](C)[C@H](C)C(CSC(F)(F)F)O[C@@H]1C
InChIInChI=1S/C11H19F3OS/c1-6-7(2)9(4)15-10(8(6)3)5-16-11(12,13)14/h6-10H,5H2,1-4H3/t6-,7?,8+,9-,10?/m1/s1
InChIKeyZQERAPSTHQIWEJ-DKUBBWFZSA-N
XLogP3.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane?
The IUPAC name of (2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane (CID 71076117) is (2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane.
What is the SMILES notation for (2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane?
The canonical SMILES for (2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane is CC1[C@@H](C)[C@H](C)C(CSC(F)(F)F)O[C@@H]1C.
What is the InChIKey of (2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane?
The InChIKey is ZQERAPSTHQIWEJ-DKUBBWFZSA-N. The full InChI is InChI=1S/C11H19F3OS/c1-6-7(2)9(4)15-10(8(6)3)5-16-11(12,13)14/h6-10H,5H2,1-4H3/t6-,7?,8+,9-,10?/m1/s1.
What are the key properties of (2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane?
(2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane has a molecular weight of 256.33 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S)-2,3,4,5-tetramethyl-6-(trifluoromethylsulfanylmethyl)oxane is sourced from PubChem (CID 71076117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).