2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine

C11H15F3N2S — CID 164673786

IUPAC2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine
SMILESC[C@@H](CCC(F)(F)F)[C@@H](C)Sc1ncccn1
InChIInChI=1S/C11H15F3N2S/c1-8(4-5-11(12,13)14)9(2)17-10-15-6-3-7-16-10/h3,6-9H,4-5H2,1-2H3/t8-,9+/m0/s1
InChIKeyCYXFHGZKJWYHMW-DTWKUNHWSA-N
MW264.32 g/mol
LogP3.94
Rot. Bonds5

About 2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine

2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine (PubChem CID 164673786) has the molecular formula C11H15F3N2S and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine.

Molecular Properties

Compound Name2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine
PubChem CID164673786
Molecular FormulaC11H15F3N2S
Molecular Weight264.32 g/mol
Exact Mass264.09
IUPAC Name2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine
SMILESC[C@@H](CCC(F)(F)F)[C@@H](C)Sc1ncccn1
InChIInChI=1S/C11H15F3N2S/c1-8(4-5-11(12,13)14)9(2)17-10-15-6-3-7-16-10/h3,6-9H,4-5H2,1-2H3/t8-,9+/m0/s1
InChIKeyCYXFHGZKJWYHMW-DTWKUNHWSA-N
XLogP3.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine?
The IUPAC name of 2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine (CID 164673786) is 2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine.
What is the SMILES notation for 2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine?
The canonical SMILES for 2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine is C[C@@H](CCC(F)(F)F)[C@@H](C)Sc1ncccn1.
What is the InChIKey of 2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine?
The InChIKey is CYXFHGZKJWYHMW-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H15F3N2S/c1-8(4-5-11(12,13)14)9(2)17-10-15-6-3-7-16-10/h3,6-9H,4-5H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of 2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine?
2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine has a molecular weight of 264.32 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-6,6,6-trifluoro-3-methylhexan-2-yl]sulfanylpyrimidine is sourced from PubChem (CID 164673786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).