(2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one

C13H11FN2OS — CID 93040180

IUPAC(2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
SMILESC[C@H](Sc1ncccn1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H11FN2OS/c1-9(18-13-15-7-2-8-16-13)12(17)10-3-5-11(14)6-4-10/h2-9H,1H3/t9-/m0/s1
InChIKeyCKWROOMSHVAFQB-VIFPVBQESA-N
MW262.31 g/mol
LogP2.98
Rot. Bonds4

About (2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one

(2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one (PubChem CID 93040180) has the molecular formula C13H11FN2OS and a molecular weight of 262.31 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
PubChem CID93040180
Molecular FormulaC13H11FN2OS
Molecular Weight262.31 g/mol
Exact Mass262.06
IUPAC Name(2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
SMILESC[C@H](Sc1ncccn1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C13H11FN2OS/c1-9(18-13-15-7-2-8-16-13)12(17)10-3-5-11(14)6-4-10/h2-9H,1H3/t9-/m0/s1
InChIKeyCKWROOMSHVAFQB-VIFPVBQESA-N
XLogP2.98
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 43412165
1-(4-fluorophenyl)-2-(1H-imidazol-2-ylsulfanyl)propan-1-one
CID 103705487
1-(4-fluorophenyl)-2-(2-fluorophenyl)sulfanylpropan-1-one
CID 43412024
(2R)-1-(4-fluorophenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)propan-1-one
CID 8706618
2-(2-bromophenyl)sulfanyl-1-(4-fluorophenyl)propan-1-one
CID 43232305
1-(4-fluorophenyl)-2-quinazolin-4-ylsulfanylpropan-1-one
CID 78761229
(2R)-1-(4-fluorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 8634896
(2S)-1-(4-fluorophenyl)-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]propan-1-one
CID 51682202
1-phenyl-2-pyrimidin-4-ylsulfanylpropan-1-one
CID 63698537
1-(4-fluorophenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 51280542
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
CID 158795498
(2S)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)propan-1-one
CID 7770465

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one?
The IUPAC name of (2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one (CID 93040180) is (2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one.
What is the SMILES notation for (2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one?
The canonical SMILES for (2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one is C[C@H](Sc1ncccn1)C(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one?
The InChIKey is CKWROOMSHVAFQB-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11FN2OS/c1-9(18-13-15-7-2-8-16-13)12(17)10-3-5-11(14)6-4-10/h2-9H,1H3/t9-/m0/s1.
What are the key properties of (2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one?
(2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one has a molecular weight of 262.31 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-fluorophenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one is sourced from PubChem (CID 93040180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).