2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile

C14H12FN3S — CID 103759983

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCc1cc(C)nc(SCc2cc(F)ccc2C#N)n1
InChIInChI=1S/C14H12FN3S/c1-9-5-10(2)18-14(17-9)19-8-12-6-13(15)4-3-11(12)7-16/h3-6H,8H2,1-2H3
InChIKeyBSHONCXPDUSRRK-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.40
Rot. Bonds3

About 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile

2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile (PubChem CID 103759983) has the molecular formula C14H12FN3S and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
PubChem CID103759983
Molecular FormulaC14H12FN3S
Molecular Weight273.34 g/mol
Exact Mass273.07
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile
SMILESCc1cc(C)nc(SCc2cc(F)ccc2C#N)n1
InChIInChI=1S/C14H12FN3S/c1-9-5-10(2)18-14(17-9)19-8-12-6-13(15)4-3-11(12)7-16/h3-6H,8H2,1-2H3
InChIKeyBSHONCXPDUSRRK-UHFFFAOYSA-N
XLogP3.40
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-2-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzonitrile
CID 113256504
2-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-4-fluorobenzonitrile
CID 114014499
2-[(6-amino-3-pyridinyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64770255
4-fluoro-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 103760277
2-[(3-aminophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 79133944
4-fluoro-2-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 64765962
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-4-fluorobenzonitrile
CID 103760325
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
2-[(2,5-dichlorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 114014497
2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64767748
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]pyridine-2-carbonitrile
CID 63886379
4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 107906073

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile (CID 103759983) is 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile is Cc1cc(C)nc(SCc2cc(F)ccc2C#N)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile?
The InChIKey is BSHONCXPDUSRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3S/c1-9-5-10(2)18-14(17-9)19-8-12-6-13(15)4-3-11(12)7-16/h3-6H,8H2,1-2H3.
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile?
2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 103759983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).