1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone

C16H17FN2OS2 — CID 112813047

IUPAC1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(C)nc1SCCSc1ccc(F)cc1
InChIInChI=1S/C16H17FN2OS2/c1-10-15(11(2)20)16(19-12(3)18-10)22-9-8-21-14-6-4-13(17)5-7-14/h4-7H,8-9H2,1-3H3
InChIKeyHOAKKVCVJNQSLX-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.32
Rot. Bonds6

About 1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone

1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone (PubChem CID 112813047) has the molecular formula C16H17FN2OS2 and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone
PubChem CID112813047
Molecular FormulaC16H17FN2OS2
Molecular Weight336.46 g/mol
Exact Mass336.08
IUPAC Name1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone
SMILESCC(=O)c1c(C)nc(C)nc1SCCSc1ccc(F)cc1
InChIInChI=1S/C16H17FN2OS2/c1-10-15(11(2)20)16(19-12(3)18-10)22-9-8-21-14-6-4-13(17)5-7-14/h4-7H,8-9H2,1-3H3
InChIKeyHOAKKVCVJNQSLX-UHFFFAOYSA-N
XLogP4.32
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone (CID 112813047) is 1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone is CC(=O)c1c(C)nc(C)nc1SCCSc1ccc(F)cc1.
What is the InChIKey of 1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone?
The InChIKey is HOAKKVCVJNQSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2OS2/c1-10-15(11(2)20)16(19-12(3)18-10)22-9-8-21-14-6-4-13(17)5-7-14/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone?
1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone has a molecular weight of 336.46 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-2,6-dimethylpyrimidin-5-yl]ethanone is sourced from PubChem (CID 112813047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).