2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one

C13H11ClN2O2S — CID 43218561

IUPAC2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCC(Sc1nccc(=O)[nH]1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H11ClN2O2S/c1-8(19-13-15-6-5-11(17)16-13)12(18)9-3-2-4-10(14)7-9/h2-8H,1H3,(H,15,16,17)
InChIKeyWUKGUQNFHYRONB-UHFFFAOYSA-N
MW294.76 g/mol
LogP2.79
Rot. Bonds4

About 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one

2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 43218561) has the molecular formula C13H11ClN2O2S and a molecular weight of 294.76 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
PubChem CID43218561
Molecular FormulaC13H11ClN2O2S
Molecular Weight294.76 g/mol
Exact Mass294.02
IUPAC Name2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
SMILESCC(Sc1nccc(=O)[nH]1)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H11ClN2O2S/c1-8(19-13-15-6-5-11(17)16-13)12(18)9-3-2-4-10(14)7-9/h2-8H,1H3,(H,15,16,17)
InChIKeyWUKGUQNFHYRONB-UHFFFAOYSA-N
XLogP2.79
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 43218388
(2R)-N-(3,5-dichlorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575861
1-(3-chlorophenyl)-2-(1,3-thiazol-2-ylsulfanyl)propan-1-one
CID 61220658
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 9144287
(2R)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 7575727
1-(3-chlorophenyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propan-1-one
CID 43413967
N-(2,5-difluorophenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 110379521
N'-[2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoyl]-3-chlorobenzohydrazide
CID 135718615
4-amino-2-[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one
CID 135788231
(2R)-N-(2,3-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575734
1-(3-chlorophenyl)-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 43232367
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
CID 4035990

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one (CID 43218561) is 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one is CC(Sc1nccc(=O)[nH]1)C(=O)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is WUKGUQNFHYRONB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2S/c1-8(19-13-15-6-5-11(17)16-13)12(18)9-3-2-4-10(14)7-9/h2-8H,1H3,(H,15,16,17).
What are the key properties of 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one?
2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 294.76 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 43218561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).