(5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one

C11H19F3OS — CID 163715678

IUPAC(5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one
SMILESC[C@H](CSCC(F)(F)F)CC(=O)C(C)(C)C
InChIInChI=1S/C11H19F3OS/c1-8(5-9(15)10(2,3)4)6-16-7-11(12,13)14/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyKNDAWFQKPPNRNK-QMMMGPOBSA-N
MW256.33 g/mol
LogP3.92
Rot. Bonds5

About (5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one

(5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one (PubChem CID 163715678) has the molecular formula C11H19F3OS and a molecular weight of 256.33 g/mol. Its IUPAC name is (5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one.

Molecular Properties

Compound Name(5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one
PubChem CID163715678
Molecular FormulaC11H19F3OS
Molecular Weight256.33 g/mol
Exact Mass256.11
IUPAC Name(5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one
SMILESC[C@H](CSCC(F)(F)F)CC(=O)C(C)(C)C
InChIInChI=1S/C11H19F3OS/c1-8(5-9(15)10(2,3)4)6-16-7-11(12,13)14/h8H,5-7H2,1-4H3/t8-/m0/s1
InChIKeyKNDAWFQKPPNRNK-QMMMGPOBSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one?
The IUPAC name of (5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one (CID 163715678) is (5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one.
What is the SMILES notation for (5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one?
The canonical SMILES for (5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one is C[C@H](CSCC(F)(F)F)CC(=O)C(C)(C)C.
What is the InChIKey of (5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one?
The InChIKey is KNDAWFQKPPNRNK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H19F3OS/c1-8(5-9(15)10(2,3)4)6-16-7-11(12,13)14/h8H,5-7H2,1-4H3/t8-/m0/s1.
What are the key properties of (5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one?
(5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one has a molecular weight of 256.33 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,2,5-trimethyl-6-(2,2,2-trifluoroethylsulfanyl)hexan-3-one is sourced from PubChem (CID 163715678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).