5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile

C17H16FNOS — CID 107894584

IUPAC5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile
SMILESCc1cc(C)cc(CS(=O)Cc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C17H16FNOS/c1-12-5-13(2)7-15(6-12)11-21(20)10-14-3-4-17(18)16(8-14)9-19/h3-8H,10-11H2,1-2H3
InChIKeyOFZCKBOCLWQOEL-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.76
Rot. Bonds4

About 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile

5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile (PubChem CID 107894584) has the molecular formula C17H16FNOS and a molecular weight of 301.39 g/mol. Its IUPAC name is 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile
PubChem CID107894584
Molecular FormulaC17H16FNOS
Molecular Weight301.39 g/mol
Exact Mass301.09
IUPAC Name5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile
SMILESCc1cc(C)cc(CS(=O)Cc2ccc(F)c(C#N)c2)c1
InChIInChI=1S/C17H16FNOS/c1-12-5-13(2)7-15(6-12)11-21(20)10-14-3-4-17(18)16(8-14)9-19/h3-8H,10-11H2,1-2H3
InChIKeyOFZCKBOCLWQOEL-UHFFFAOYSA-N
XLogP3.76
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-5-(3-methylbutylsulfinylmethyl)benzonitrile
CID 114013651
5-[(2,5-difluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107894573
2-[(3-cyano-4-fluorophenyl)methylsulfinyl]-3-methylbutanoic acid
CID 107885678
5-[(4-amino-3-fluorophenyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107889584
5-[(2-ethylsulfinylethylamino)methyl]-2-fluorobenzonitrile
CID 114012158
2-fluoro-5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]benzonitrile
CID 113256156
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
5-[(3-amino-4-pyridinyl)sulfinylmethyl]-2-fluorobenzonitrile
CID 107885897
2-fluoro-5-(2-hydroxyethyl)benzonitrile
CID 83390737
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788
5-[(2,5-dimethylphenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107882341
2-fluoro-5-(4-methylphenyl)benzonitrile
CID 164513731

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile (CID 107894584) is 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile is Cc1cc(C)cc(CS(=O)Cc2ccc(F)c(C#N)c2)c1.
What is the InChIKey of 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile?
The InChIKey is OFZCKBOCLWQOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNOS/c1-12-5-13(2)7-15(6-12)11-21(20)10-14-3-4-17(18)16(8-14)9-19/h3-8H,10-11H2,1-2H3.
What are the key properties of 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile?
5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile has a molecular weight of 301.39 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethylphenyl)methylsulfinylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107894584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).