5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine

C9H9F3N2S — CID 166827705

IUPAC5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine
SMILESCS[C@H]1C[C@@H]1c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H9F3N2S/c1-15-7-2-6(7)5-3-13-8(14-4-5)9(10,11)12/h3-4,6-7H,2H2,1H3/t6-,7+/m1/s1
InChIKeyAPVSFQOVYVZHEZ-RQJHMYQMSA-N
MW234.25 g/mol
LogP2.71
Rot. Bonds2

About 5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine

5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine (PubChem CID 166827705) has the molecular formula C9H9F3N2S and a molecular weight of 234.25 g/mol. Its IUPAC name is 5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine
PubChem CID166827705
Molecular FormulaC9H9F3N2S
Molecular Weight234.25 g/mol
Exact Mass234.04
IUPAC Name5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine
SMILESCS[C@H]1C[C@@H]1c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C9H9F3N2S/c1-15-7-2-6(7)5-3-13-8(14-4-5)9(10,11)12/h3-4,6-7H,2H2,1H3/t6-,7+/m1/s1
InChIKeyAPVSFQOVYVZHEZ-RQJHMYQMSA-N
XLogP2.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

US20240400579, Example 145A
CID 168907450
US20240400579, Example 145B
CID 168907494
5-Propan-2-yl-2-(trifluoromethyl)pyrimidine
CID 57576533
5-(3-Methylbutyl)-2-(trifluoromethyl)pyrimidine
CID 58449999
[Methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-lambda6-sulfanylidene]cyanamide
CID 59225755
[Methyl-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-lambda4-sulfanylidene]cyanamide
CID 59225758
Ethynylimino-methyl-oxo-[1-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-lambda6-sulfane
CID 59225759
Pyrimidine, 5-[1-(methylthio)ethyl]-2-(trifluoromethyl)-
CID 59225760
5-[(2S)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine
CID 59539524
5-(2,2-Dimethylpropyl)-2-(trifluoromethyl)pyrimidine
CID 59539527
5-[(2R)-3,3-dimethylbutan-2-yl]-2-(trifluoromethyl)pyrimidine
CID 59539597
5-[(2S)-butan-2-yl]-2-(trifluoromethyl)pyrimidine
CID 66695258

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine (CID 166827705) is 5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine is CS[C@H]1C[C@@H]1c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is APVSFQOVYVZHEZ-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H9F3N2S/c1-15-7-2-6(7)5-3-13-8(14-4-5)9(10,11)12/h3-4,6-7H,2H2,1H3/t6-,7+/m1/s1.
What are the key properties of 5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine?
5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 234.25 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-2-methylsulfanylcyclopropyl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 166827705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).