2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one

C12H11FN2O2S — CID 63814474

IUPAC2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESC[C@H](O)c1cc(F)ccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C12H11FN2O2S/c1-7(16)9-6-8(13)2-3-10(9)18-12-14-5-4-11(17)15-12/h2-7,16H,1H3,(H,14,15,17)/t7-/m0/s1
InChIKeyARSOXTBCCJAETP-ZETCQYMHSA-N
MW266.30 g/mol
LogP2.11
Rot. Bonds3

About 2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one

2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 63814474) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID63814474
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
SMILESC[C@H](O)c1cc(F)ccc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C12H11FN2O2S/c1-7(16)9-6-8(13)2-3-10(9)18-12-14-5-4-11(17)15-12/h2-7,16H,1H3,(H,14,15,17)/t7-/m0/s1
InChIKeyARSOXTBCCJAETP-ZETCQYMHSA-N
XLogP2.11
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 107783375
5-fluoro-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzaldehyde
CID 63802028
2-[[3-(1-hydroxyethyl)-2-pyridinyl]sulfanyl]-1H-pyrimidin-6-one
CID 114057142
1-[5-fluoro-2-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanol
CID 63835700
2-[2-[(1R)-1-aminoethyl]phenyl]sulfanyl-1H-pyrimidin-6-one
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1-(5-fluoro-2-pyrimidin-4-ylsulfanylphenyl)ethanol
CID 63834992
2-[2-[(1S)-1-hydroxypropyl]phenyl]sulfanyl-1H-pyrimidin-6-one
CID 103960747
2-(2-amino-3,5-difluorophenyl)sulfanyl-1H-pyrimidin-6-one
CID 115507599
2-[4-(2-aminopropyl)-2-fluorophenyl]sulfanyl-1H-pyrimidin-6-one
CID 63818453
(1S)-1-[5-fluoro-2-(2-methylfuran-3-yl)sulfanylphenyl]ethanol
CID 114001142
(1S)-1-(5-fluoro-2-methylsulfanylphenyl)ethanol
CID 78951625
(1S)-1-[5-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]ethanol
CID 113298870

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one (CID 63814474) is 2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one is C[C@H](O)c1cc(F)ccc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ARSOXTBCCJAETP-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-7(16)9-6-8(13)2-3-10(9)18-12-14-5-4-11(17)15-12/h2-7,16H,1H3,(H,14,15,17)/t7-/m0/s1.
What are the key properties of 2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one?
2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 266.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[(1S)-1-hydroxyethyl]phenyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 63814474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).