2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone

C14H13F3N2OS — CID 148584742

IUPAC2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone
SMILESCSc1nccc(CC(=O)C2=CC=CC(C(F)(F)F)C2)n1
InChIInChI=1S/C14H13F3N2OS/c1-21-13-18-6-5-11(19-13)8-12(20)9-3-2-4-10(7-9)14(15,16)17/h2-6,10H,7-8H2,1H3
InChIKeyMZLSDHNAFTZUPK-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.37
Rot. Bonds4

About 2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone

2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone (PubChem CID 148584742) has the molecular formula C14H13F3N2OS and a molecular weight of 314.33 g/mol. Its IUPAC name is 2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone
PubChem CID148584742
Molecular FormulaC14H13F3N2OS
Molecular Weight314.33 g/mol
Exact Mass314.07
IUPAC Name2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone
SMILESCSc1nccc(CC(=O)C2=CC=CC(C(F)(F)F)C2)n1
InChIInChI=1S/C14H13F3N2OS/c1-21-13-18-6-5-11(19-13)8-12(20)9-3-2-4-10(7-9)14(15,16)17/h2-6,10H,7-8H2,1H3
InChIKeyMZLSDHNAFTZUPK-UHFFFAOYSA-N
XLogP3.37
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone?
The IUPAC name of 2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone (CID 148584742) is 2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone.
What is the SMILES notation for 2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone?
The canonical SMILES for 2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone is CSc1nccc(CC(=O)C2=CC=CC(C(F)(F)F)C2)n1.
What is the InChIKey of 2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone?
The InChIKey is MZLSDHNAFTZUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2OS/c1-21-13-18-6-5-11(19-13)8-12(20)9-3-2-4-10(7-9)14(15,16)17/h2-6,10H,7-8H2,1H3.
What are the key properties of 2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone?
2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone has a molecular weight of 314.33 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanylpyrimidin-4-yl)-1-[5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]ethanone is sourced from PubChem (CID 148584742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).