2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile

C13H10FN3OS — CID 136938552

IUPAC2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(=O)[nH]c(SCc2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C13H10FN3OS/c1-8-4-12(18)17-13(16-8)19-7-9-2-3-11(14)10(5-9)6-15/h2-5H,7H2,1H3,(H,16,17,18)
InChIKeyRZTNRHZCSWZZMD-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.38
Rot. Bonds3

About 2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile

2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 136938552) has the molecular formula C13H10FN3OS and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID136938552
Molecular FormulaC13H10FN3OS
Molecular Weight275.31 g/mol
Exact Mass275.05
IUPAC Name2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
SMILESCc1cc(=O)[nH]c(SCc2ccc(F)c(C#N)c2)n1
InChIInChI=1S/C13H10FN3OS/c1-8-4-12(18)17-13(16-8)19-7-9-2-3-11(14)10(5-9)6-15/h2-5H,7H2,1H3,(H,16,17,18)
InChIKeyRZTNRHZCSWZZMD-UHFFFAOYSA-N
XLogP2.38
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-5-[(6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 114012409
3-fluoro-4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 135933619
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341
2-[4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]phenyl]propanoic acid
CID 136817545
2-[(4-butoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 137201107
2-fluoro-5-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzonitrile
CID 103758794
2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773
2-fluoro-5-[(2-fluorophenyl)sulfanylmethyl]benzonitrile
CID 103758746
5-(tert-butylsulfanylmethyl)-2-fluorobenzonitrile
CID 103758835
2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 103758889
2-[[4-fluoro-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-oxo-3H-pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
CID 166366757
4-methyl-2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135537907

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile (CID 136938552) is 2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile is Cc1cc(=O)[nH]c(SCc2ccc(F)c(C#N)c2)n1.
What is the InChIKey of 2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is RZTNRHZCSWZZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10FN3OS/c1-8-4-12(18)17-13(16-8)19-7-9-2-3-11(14)10(5-9)6-15/h2-5H,7H2,1H3,(H,16,17,18).
What are the key properties of 2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile?
2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 136938552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).