4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile

C15H12FNOS — CID 155275992

IUPAC4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile
SMILESCc1ccc(-c2ccc(C#N)c(S(C)=O)c2)cc1F
InChIInChI=1S/C15H12FNOS/c1-10-3-4-11(7-14(10)16)12-5-6-13(9-17)15(8-12)19(2)18/h3-8H,1-2H3
InChIKeyROACWPGBGPYTDJ-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.41
Rot. Bonds2

About 4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile

4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile (PubChem CID 155275992) has the molecular formula C15H12FNOS and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile.

Molecular Properties

Compound Name4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile
PubChem CID155275992
Molecular FormulaC15H12FNOS
Molecular Weight273.33 g/mol
Exact Mass273.06
IUPAC Name4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile
SMILESCc1ccc(-c2ccc(C#N)c(S(C)=O)c2)cc1F
InChIInChI=1S/C15H12FNOS/c1-10-3-4-11(7-14(10)16)12-5-6-13(9-17)15(8-12)19(2)18/h3-8H,1-2H3
InChIKeyROACWPGBGPYTDJ-UHFFFAOYSA-N
XLogP3.41
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile?
The IUPAC name of 4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile (CID 155275992) is 4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile.
What is the SMILES notation for 4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile?
The canonical SMILES for 4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile is Cc1ccc(-c2ccc(C#N)c(S(C)=O)c2)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile?
The InChIKey is ROACWPGBGPYTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNOS/c1-10-3-4-11(7-14(10)16)12-5-6-13(9-17)15(8-12)19(2)18/h3-8H,1-2H3.
What are the key properties of 4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile?
4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile has a molecular weight of 273.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methylphenyl)-2-methylsulfinylbenzonitrile is sourced from PubChem (CID 155275992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).