2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one

C11H9FN2OS — CID 66071979

IUPAC2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(CSc2ccc(F)cc2)[nH]1
InChIInChI=1S/C11H9FN2OS/c12-8-1-3-9(4-2-8)16-7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyAYYVLBCOETWRPT-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.20
Rot. Bonds3

About 2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one

2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 66071979) has the molecular formula C11H9FN2OS and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
PubChem CID66071979
Molecular FormulaC11H9FN2OS
Molecular Weight236.27 g/mol
Exact Mass236.04
IUPAC Name2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
SMILESO=c1ccnc(CSc2ccc(F)cc2)[nH]1
InChIInChI=1S/C11H9FN2OS/c12-8-1-3-9(4-2-8)16-7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15)
InChIKeyAYYVLBCOETWRPT-UHFFFAOYSA-N
XLogP2.20
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Amino-2-{[2-(phenylthio)ethyl]thio}-4-pyrimidinol
CID 135547407
4-amino-2-[2-(4-fluorophenyl)sulfanylethylsulfanyl]-1H-pyrimidin-6-one
CID 135749818
6-Amino-2-({2-[(2-fluorophenyl)sulfanyl]ethyl}sulfanyl)-4(3H)-pyrimidinone
CID 135543506
2-Methyl-6-[(phenylsulfanyl)methyl]-4-pyrimidinol
CID 135454597
Pyrimidine, 2-amino-4-hydroxy-5-phenylthio-
CID 57143088
3-(4-Fluorophenyl)sulfanylpyrido[1,2-a]pyrimidin-4-one
CID 135045725
7-Fluoro-3-phenylsulfanylpyrido[1,2-a]pyrimidin-4-one
CID 135045743
4-(aminomethyl)-2-[(2-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one
CID 136246572
2-[(3-Fluorophenyl)sulfanylmethyl]-3,6-dimethylpyrimidin-4-one
CID 117972872
2-[(3-Fluorophenyl)sulfanylmethyl]-6-methyl-3-propylpyrimidin-4-one
CID 145701829
3-Phenylsulfanylpyrido[1,2-a]pyrimidin-4-one
CID 135033105
2-[(2,4-Difluorophenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 24485034

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 66071979) is 2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one is O=c1ccnc(CSc2ccc(F)cc2)[nH]1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
The InChIKey is AYYVLBCOETWRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2OS/c12-8-1-3-9(4-2-8)16-7-10-13-6-5-11(15)14-10/h1-6H,7H2,(H,13,14,15).
What are the key properties of 2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one?
2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 236.27 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 66071979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).