4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride

C12H11FN2O3S2 — CID 137225932

IUPAC4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride
SMILESCc1cc(=O)[nH]c(SCc2ccc(S(=O)(=O)F)cc2)n1
InChIInChI=1S/C12H11FN2O3S2/c1-8-6-11(16)15-12(14-8)19-7-9-2-4-10(5-3-9)20(13,17)18/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyFZLIAFIRQBNSDJ-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.03
Rot. Bonds4

About 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride

4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride (PubChem CID 137225932) has the molecular formula C12H11FN2O3S2 and a molecular weight of 314.36 g/mol. Its IUPAC name is 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride.

Molecular Properties

Compound Name4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride
PubChem CID137225932
Molecular FormulaC12H11FN2O3S2
Molecular Weight314.36 g/mol
Exact Mass314.02
IUPAC Name4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride
SMILESCc1cc(=O)[nH]c(SCc2ccc(S(=O)(=O)F)cc2)n1
InChIInChI=1S/C12H11FN2O3S2/c1-8-6-11(16)15-12(14-8)19-7-9-2-4-10(5-3-9)20(13,17)18/h2-6H,7H2,1H3,(H,14,15,16)
InChIKeyFZLIAFIRQBNSDJ-UHFFFAOYSA-N
XLogP2.03
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ST50189370
CID 135412240
2-(Benzylsulfanyl)-6-methylpyrimidin-4-ol
CID 135412224
4-{[(4-Methyl-6-Oxo-1,6-Dihydropyrimidin-2-Yl)sulfanyl]acetyl}benzenesulfonamide
CID 135566571
6-Methyl-2-({2-[(4-methylphenyl)thio]ethyl}thio)-4-pyrimidinol
CID 135414632
6-(Methoxymethyl)-2-({2-[(4-methylphenyl)sulfonyl]ethyl}sulfanyl)-4-pyrimidinol
CID 135485215
6-Amino-2-({2-[(4-methylphenyl)thio]ethyl}thio)-4-pyrimidinol
CID 135547340
2-(cinnamylthio)-6-ethylpyrimidin-4(3H)-one
CID 135561498
6-ethyl-2-(phenethylthio)pyrimidin-4(3H)-one
CID 135561607
6-methyl-2-{[(E)-2-phenylethenyl]sulfanyl}pyrimidin-4(3H)-one
CID 135449565
6-Methyl-2-phenethylsulfanyl-1H-pyrimidin-4-one
CID 135401676
2-(cinnamylthio)-6-methylpyrimidin-4(1H)-one
CID 135448737
2-[(3-fluorobenzyl)sulfanyl]-6-methyl-4(3H)-pyrimidinone
CID 135406828

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride?
The IUPAC name of 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride (CID 137225932) is 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride.
What is the SMILES notation for 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride?
The canonical SMILES for 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride is Cc1cc(=O)[nH]c(SCc2ccc(S(=O)(=O)F)cc2)n1.
What is the InChIKey of 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride?
The InChIKey is FZLIAFIRQBNSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O3S2/c1-8-6-11(16)15-12(14-8)19-7-9-2-4-10(5-3-9)20(13,17)18/h2-6H,7H2,1H3,(H,14,15,16).
What are the key properties of 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride?
4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride has a molecular weight of 314.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzenesulfonyl fluoride is sourced from PubChem (CID 137225932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).