(Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one

C16H13F3N2OS — CID 139647995

IUPAC(Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one
SMILESCc1cc(C)nc(S/C(=C\C(=O)c2ccccc2)C(F)(F)F)n1
InChIInChI=1S/C16H13F3N2OS/c1-10-8-11(2)21-15(20-10)23-14(16(17,18)19)9-13(22)12-6-4-3-5-7-12/h3-9H,1-2H3/b14-9-
InChIKeyXFBDHMNOKFQCTO-ZROIWOOFSA-N
MW338.35 g/mol
LogP4.51
Rot. Bonds4

About (Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one

(Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one (PubChem CID 139647995) has the molecular formula C16H13F3N2OS and a molecular weight of 338.35 g/mol. Its IUPAC name is (Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one
PubChem CID139647995
Molecular FormulaC16H13F3N2OS
Molecular Weight338.35 g/mol
Exact Mass338.07
IUPAC Name(Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one
SMILESCc1cc(C)nc(S/C(=C\C(=O)c2ccccc2)C(F)(F)F)n1
InChIInChI=1S/C16H13F3N2OS/c1-10-8-11(2)21-15(20-10)23-14(16(17,18)19)9-13(22)12-6-4-3-5-7-12/h3-9H,1-2H3/b14-9-
InChIKeyXFBDHMNOKFQCTO-ZROIWOOFSA-N
XLogP4.51
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-Difluoro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 694586
1-[4-[(6-Methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone
CID 789775
4-{[(4,6-Dimethylpyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 56932122
1-(3,4-Dimethyl-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 784992
2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-1-phenylethanone
CID 829545
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-acetamide
CID 652313
2-(4-Methyl-6-piperidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 653296
2-(4-Methyl-6-pyrrolidin-1-yl-pyrimidin-2-ylsulfanyl)-1-phenyl-ethanone
CID 865548
2-{[4-Methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 1266660
2-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-1-p-tolyl-ethanone
CID 1374630
2-{[4-(4-Methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 2228117
4-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)butan-1-one
CID 2473957

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one?
The IUPAC name of (Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one (CID 139647995) is (Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one.
What is the SMILES notation for (Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one?
The canonical SMILES for (Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one is Cc1cc(C)nc(S/C(=C\C(=O)c2ccccc2)C(F)(F)F)n1.
What is the InChIKey of (Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one?
The InChIKey is XFBDHMNOKFQCTO-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H13F3N2OS/c1-10-8-11(2)21-15(20-10)23-14(16(17,18)19)9-13(22)12-6-4-3-5-7-12/h3-9H,1-2H3/b14-9-.
What are the key properties of (Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one?
(Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one has a molecular weight of 338.35 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one is sourced from PubChem (CID 139647995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).